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87616-84-0 structure

L-Lysinamide,L-histidyl-D-tryptophyl-L-alanyl-L-tryptophyl-D-phenylalanyl-

Iupac Name:6-amino-2-[[2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CAS No.:87616-84-0
Molecular Weight:873.032
Molecular Formula:C46H56N12O6 (isomer)
1. Names and Identifiers
1.1 Synonyms

6-amino-2-[[2-[[2-[2-[[2-[[2-amino-3-(1h-imidazol-5-yl)propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propanoylamino]-3-(1h-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide 6-amino-2-[[2-[[2-[2-[[2-[[2-amino-3-(3h-imidazol-4-yl)propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propanoylamino]-3-(1h-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide AC1N8K59 D05ECK GHRP-6 growth hormone releasing hexapeptide growth hormone releasing peptide-6 Growth hormone-releasing peptide gtpl1093 His-D-Trp-Ala-Trp-D-Phe-Lys-NH2 SKF 110679 skf-110679 U 75799E u-75799e

1.2 Inchi
InChI=1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)
1.3 InChkey
WZHKXNSOCOQYQX-UHFFFAOYSA-N
1.4 Canonical Smiles
CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)N
1.5 Isomers Smiles
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)N[C@@
H](CCCCN)C(=O)N)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CN=CN6)N
2. 3D Conformer
3. Properties
3.1 Density
1.333
3.2 Boiling Point
1407°C at 760 mmHg
3.3 Refractive Index
1.664
3.4 Flash Point
804.7°C
3.5 Storage temp
?20°C
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:873.032g/mol
  • Molecular Formula:C46H56N12O6
  • Compound Is Canonicalized:True
  • Exact Mass:872.445
  • Monoisotopic Mass:872.445
  • Complexity:1570
  • Rotatable Bond Count:23
  • Hydrogen Bond Donor Count:11
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:301A^2
  • Heavy Atom Count:64
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:6
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/+AAAAAAAAAAAAAAAAAAAAWLFgAAwYMAAAAAAAFgB/gAAHgAQAAAADCjBngQ/0PbJkACo AzV3dACCgC2xEqAJ2aG4dJiIaPLA2bGUIAholgLIyCccicCOgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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