(2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide

C24H35N7O3S5 — CID 102497269

IUPAC(2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide
SMILESCCSSCC(N)C(=O)NCCCC[C@H](NC(=O)C(N)CSSCC)C(=O)Nc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C24H35N7O3S5/c1-3-35-37-13-16(26)22(32)28-10-6-5-7-19(31-23(33)17(27)14-38-36-4-2)24(34)29-15-8-9-18-20(11-15)39-21(12-25)30-18/h8-9,11,16-17,19H,3-7,10,13-14,26-27H2,1-2H3,(H,28,32)(H,29,34)(H,31,33)/t16?,17?,19-/m0/s1
InChIKeyUVXFUXGACAKNOK-TVPLGVNVSA-N
MW629.93 g/mol
LogP3.33
Rot. Bonds18

About (2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide

(2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide (PubChem CID 102497269) has the molecular formula C24H35N7O3S5 and a molecular weight of 629.93 g/mol. Its IUPAC name is (2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide.

Molecular Properties

Compound Name(2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide
PubChem CID102497269
Molecular FormulaC24H35N7O3S5
Molecular Weight629.93 g/mol
Exact Mass629.14
IUPAC Name(2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide
SMILESCCSSCC(N)C(=O)NCCCC[C@H](NC(=O)C(N)CSSCC)C(=O)Nc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C24H35N7O3S5/c1-3-35-37-13-16(26)22(32)28-10-6-5-7-19(31-23(33)17(27)14-38-36-4-2)24(34)29-15-8-9-18-20(11-15)39-21(12-25)30-18/h8-9,11,16-17,19H,3-7,10,13-14,26-27H2,1-2H3,(H,28,32)(H,29,34)(H,31,33)/t16?,17?,19-/m0/s1
InChIKeyUVXFUXGACAKNOK-TVPLGVNVSA-N
XLogP3.33
TPSA176.02 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.93
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide?
The IUPAC name of (2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide (CID 102497269) is (2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide.
What is the SMILES notation for (2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide?
The canonical SMILES for (2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide is CCSSCC(N)C(=O)NCCCC[C@H](NC(=O)C(N)CSSCC)C(=O)Nc1ccc2nc(C#N)sc2c1.
What is the InChIKey of (2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide?
The InChIKey is UVXFUXGACAKNOK-TVPLGVNVSA-N. The full InChI is InChI=1S/C24H35N7O3S5/c1-3-35-37-13-16(26)22(32)28-10-6-5-7-19(31-23(33)17(27)14-38-36-4-2)24(34)29-15-8-9-18-20(11-15)39-21(12-25)30-18/h8-9,11,16-17,19H,3-7,10,13-14,26-27H2,1-2H3,(H,28,32)(H,29,34)(H,31,33)/t16?,17?,19-/m0/s1.
What are the key properties of (2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide?
(2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide has a molecular weight of 629.93 g/mol, XLogP of 3.33, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide is sourced from PubChem (CID 102497269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).