(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(8-cyanoimino-2-oxononyl)phenyl]propanoic acid

C29H34N4O6S2 — CID 157285479

About (2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(8-cyanoimino-2-oxononyl)phenyl]propanoic acid

(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(8-cyanoimino-2-oxononyl)phenyl]propanoic acid (PubChem CID 157285479) has the molecular formula C29H34N4O6S2 and a molecular weight of 598.75 g/mol. Its IUPAC name is (2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(8-cyanoimino-2-oxononyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(8-cyanoimino-2-oxononyl)phenyl]propanoic acid
• PubChem CID: 157285479
• Molecular Formula: C29H34N4O6S2
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.19
• IUPAC Name: (2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(8-cyanoimino-2-oxononyl)phenyl]propanoic acid
• SMILES: C/C(CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1)=N\C#N
• InChI: InChI=1S/C29H34N4O6S2/c1-21(31-19-30)8-4-2-5-9-24(34)16-22-12-14-23(15-13-22)17-26(29(36)37)32-28(35)27-18-40-20-33(27)41(38,39)25-10-6-3-7-11-25/h3,6-7,10-15,26-27H,2,4-5,8-9,16-18,20H2,1H3,(H,32,35)(H,36,37)/b31-21+/t26-,27-/m0/s1
• InChIKey: FKWFATJJPNHQGZ-OJESCIOTSA-N
• XLogP: 3.57
• TPSA: 157.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(8-cyanoimino-2-oxononyl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(8-cyanoimino-2-oxononyl)phenyl]propanoic acid (CID 157285479) is (2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(8-cyanoimino-2-oxononyl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(8-cyanoimino-2-oxononyl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(8-cyanoimino-2-oxononyl)phenyl]propanoic acid is C/C(CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1)=N\C#N.

What is the InChIKey of (2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(8-cyanoimino-2-oxononyl)phenyl]propanoic acid?

The InChIKey is FKWFATJJPNHQGZ-OJESCIOTSA-N. The full InChI is InChI=1S/C29H34N4O6S2/c1-21(31-19-30)8-4-2-5-9-24(34)16-22-12-14-23(15-13-22)17-26(29(36)37)32-28(35)27-18-40-20-33(27)41(38,39)25-10-6-3-7-11-25/h3,6-7,10-15,26-27H,2,4-5,8-9,16-18,20H2,1H3,(H,32,35)(H,36,37)/b31-21+/t26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(8-cyanoimino-2-oxononyl)phenyl]propanoic acid?

(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(8-cyanoimino-2-oxononyl)phenyl]propanoic acid has a molecular weight of 598.75 g/mol, XLogP of 3.57, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(8-cyanoimino-2-oxononyl)phenyl]propanoic acid is sourced from PubChem (CID 157285479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).