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Home> Encyclopedia >Pharmaceutical Intermediates>Others>Organic Intermediate
XENOPSIN structure
XENOPSIN structure

XENOPSIN

Iupac Name:(2S)-2-[[(3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-
oxopyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-5-
(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-
indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic
acid
CAS No.: 51827-01-1
Molecular Weight:980.16362
Modify Date.: 2022-10-31 03:59
1. Names and Identifiers
1.1 Name
XENOPSIN
1.2 Synonyms

GLP-GLY-LYS-ARG-PRO-TRP-ILE-LEU PGLU-GLY-LYS-ARG-PRO-TRP-ILE-LEU PYR-GLY-LYS-ARG-PRO-TRP-ILE-LEU PYR-GLY-LYS-ARG-PRO-TRP-ILE-LEU-OH PYROGLU-GLY-LYS-ARG-PRO-TRP-ILE-LEU XENOPSIN Xenopsin(2TFA)

1.3 CAS No.
51827-01-1
1.4 CID
11766461
1.5 Molecular Formula
C47H73N13O10 (isomer)
1.6 Inchi
InChI=1S/C47H73N13O10/c1-5-27(4)39(44(67)58-35(46(69)70)22-26(2)3)59-42(65)34(23-28-24-52-30-13-7-6-12-29(28)30)57-43(66)36-16-11-21-60(36)45(68)33(15-10-20-51-47(49)50)56-41(64)31(14-8-9-19-48)55-38(62)25-53-40(63)32-17-18-37(61)54-32/h6-7,12-13,24,26-27,31-36,39,52H,5,8-11,14-23,25,48H2,1-4H3,(H,53,63)(H,54,61)(H,55,62)(H,56,64)(H,57,66)(H,58,67)(H,59,65)(H,69,70)(H4,49,50,51)/t27-,31-,32-,33-,34-,35-,36-,39-/m0/s1
1.7 InChkey
VVZLRNZUCNGJQY-KITDWFFGSA-N
1.8 Canonical Smiles
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C4CCC(=O)N4
1.9 Isomers Smiles
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]4CCC(=O)N4
2. Properties
2.1 Density
1.43
2.1 Boiling point
°Cat760mmHg
2.1 Refractive index
1.664
2.1 Flash Point
°C
2.1 Precise Quality
979.56000
2.1 PSA
365.02000
2.1 logP
3.59260
2.1 Solubility
微溶 (5.2 g/L) (25 oC),
2.2 pKa
3.41±0.10(Predicted)
2.3 StorageTemp
−20°C
3. Safety and Handling
3.1 WGK Germany
3
4. 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

5. Computational chemical data
  • Molecular Weight: 980.16362g/mol
  • Molecular Formula: C47H73N13O10
  • Compound Is Canonicalized: True
  • XLogP3-AA: -2
  • Exact Mass: 979.56033558
  • Monoisotopic Mass: 979.56033558
  • Complexity: 1860
  • Rotatable Bond Count: 28
  • Hydrogen Bond Donor Count: 12
  • Hydrogen Bond Acceptor Count: 12
  • Topological Polar Surface Area: 368
  • Heavy Atom Count: 70
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB//AAAAAAAAAAAAAAAAAAAAWLFgAAwAAAAAAAAAFgB8AAAHgAQCAAADSjBngQ/yPPJkgCoAzX3fACCgCExAiAI2aG4ZJgKYPLAkbGUYAhklgDYyAeci8COgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
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