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VAPREOTIDE structure
VAPREOTIDE structure

VAPREOTIDE

Iupac Name:(4S,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CAS No.: 103222-11-3
Molecular Weight:1131.382
Modify Date.: 2022-11-22 20:18
Introduction: Vapreotide is a synthetic somatostatin (S676750) analog predominately used for the treatment of acute variceal bleeding. VAPREOTIDESupplier View more+
1. Names and Identifiers
1.1 Name
VAPREOTIDE
1.2 Synonyms

D-Phe-Cys-Trp-D-Trp-Lys-Val-Cys-Trp-CONH2(disulfide Cys2-Cys7) D-PHE-CYS-TYR-D-TRP-LYS-VAL-CYS-TRP-NH2 D-Phe-Cys-Tyr-D-Trp-Lys-Val-Cys-Trp-NH2 (Disulfide bridge Cys2-Cys7) FCYWKVCW-NH2 H-D-Phe-Cys-Tyr-D-Trp-Lys-Val-Cys-Trp-NH2 RC-160 VAPREOTIDE Vapreotide, RC-160

1.3 CAS No.
103222-11-3
1.4 CID
71306
1.5 Molecular Formula
C57H70N12O9S2 (isomer)
1.6 Inchi
InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-37(70)22-20-34)53(74)66-46(27-36-29-62-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,28-29,32,40,43-49,61-62,70H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)
1.7 InChkey
SWXOGPJRIDTIRL-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N
1.9 Isomers Smiles
CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N
2. Properties
2.1 Density
1.4
2.1 Boiling point
1540.9 °C at 760 mmHg
2.1 Refractive index
1.699
2.1 Flash Point
885.7 °C
2.1 Precise Quality
1130.48000
2.1 PSA
401.24000
2.1 logP
6.53830
2.1 Storage
?20°C
2.2 pKa
9.90±0.15(Predicted)
2.3 StorageTemp
−20°C
3. Use and Manufacturing
3.1 Usage
Vapreotide is a synthetic somatostatin (S676750) analog predominately used for the treatment of acute variceal bleeding. VAPREOTIDESupplier
4. Safety and Handling
4.1 Safety Statements
22-24/25
4.1 Safety

Safety Statements: 22-24/25 
S22: Do not breathe dust. 
S24/25: Avoid contact with skin and eyes.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. NMR Spectrum
7. Other Information
7.0 Uses
Vapreotide is a synthetic somatostatin (S676750) analog predominately used for the treatment of acute variceal bleeding.
7.1 Mesh
Compounds capable of relieving pain without the loss of CONSCIOUSNESS. (See all compounds classified as Analgesics.)|Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)
7.2 Mesh Entry Terms
D-Phe-Cys-Tyr-D-Trp-Lys-Val-Cys-Trp-NH2
8. Computational chemical data
  • Molecular Weight: 1131.382g/mol
  • Molecular Formula: C57H70N12O9S2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.6
  • Exact Mass: 1130.48301420
  • Monoisotopic Mass: 1130.48301420
  • Complexity: 2080
  • Rotatable Bond Count: 18
  • Hydrogen Bond Donor Count: 13
  • Hydrogen Bond Acceptor Count: 13
  • Topological Polar Surface Area: 401
  • Heavy Atom Count: 80
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 8
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB//ABgAAAAAAAAAAAAAAAAAWLAAAAwYMGAAAAAAFgB/gAAHgQQCAAADSzF3gS+xvLJkgCoAzV3VACCgCAxIiAI2aG+bJgIZvLCkbOUcAhk1hHI2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==
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10. Realated Product Infomation