(2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid

C28H38N4O5S3 — CID 102390251

IUPAC(2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CSSCCCCCCC(=O)Nc1ccccc1)NC(=O)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C28H38N4O5S3/c1-38-18-16-23(28(36)37)31-27(35)24(32-26(34)20-12-14-21(29)15-13-20)19-40-39-17-8-3-2-7-11-25(33)30-22-9-5-4-6-10-22/h4-6,9-10,12-15,23-24H,2-3,7-8,11,16-19,29H2,1H3,(H,30,33)(H,31,35)(H,32,34)(H,36,37)/t23-,24-/m0/s1
InChIKeyVNEJOSZGCUCSFW-ZEQRLZLVSA-N
MW606.84 g/mol
LogP4.66
Rot. Bonds19

About (2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 102390251) has the molecular formula C28H38N4O5S3 and a molecular weight of 606.84 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID102390251
Molecular FormulaC28H38N4O5S3
Molecular Weight606.84 g/mol
Exact Mass606.20
IUPAC Name(2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CSSCCCCCCC(=O)Nc1ccccc1)NC(=O)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C28H38N4O5S3/c1-38-18-16-23(28(36)37)31-27(35)24(32-26(34)20-12-14-21(29)15-13-20)19-40-39-17-8-3-2-7-11-25(33)30-22-9-5-4-6-10-22/h4-6,9-10,12-15,23-24H,2-3,7-8,11,16-19,29H2,1H3,(H,30,33)(H,31,35)(H,32,34)(H,36,37)/t23-,24-/m0/s1
InChIKeyVNEJOSZGCUCSFW-ZEQRLZLVSA-N
XLogP4.66
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.84
LogP ≤ 54.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid (CID 102390251) is (2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@H](CSSCCCCCCC(=O)Nc1ccccc1)NC(=O)c1ccc(N)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VNEJOSZGCUCSFW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H38N4O5S3/c1-38-18-16-23(28(36)37)31-27(35)24(32-26(34)20-12-14-21(29)15-13-20)19-40-39-17-8-3-2-7-11-25(33)30-22-9-5-4-6-10-22/h4-6,9-10,12-15,23-24H,2-3,7-8,11,16-19,29H2,1H3,(H,30,33)(H,31,35)(H,32,34)(H,36,37)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 606.84 g/mol, XLogP of 4.66, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 102390251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).