7-[[(2S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutan-2-yl]amino]-7-oxoheptanoic acid

C29H40N4O6S — CID 134589192

About 7-[[(2S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutan-2-yl]amino]-7-oxoheptanoic acid

7-[[(2S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutan-2-yl]amino]-7-oxoheptanoic acid (PubChem CID 134589192) has the molecular formula C29H40N4O6S and a molecular weight of 572.73 g/mol. Its IUPAC name is 7-[[(2S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutan-2-yl]amino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[[(2S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutan-2-yl]amino]-7-oxoheptanoic acid
• PubChem CID: 134589192
• Molecular Formula: C29H40N4O6S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.27
• IUPAC Name: 7-[[(2S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutan-2-yl]amino]-7-oxoheptanoic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C)(C)[C@H](C)NC(=O)CCCCCC(=O)O)cc1
• InChI: InChI=1S/C29H40N4O6S/c1-18-26(40-17-31-18)21-12-10-20(11-13-21)15-30-27(38)23-14-22(34)16-33(23)28(39)29(3,4)19(2)32-24(35)8-6-5-7-9-25(36)37/h10-13,17,19,22-23,34H,5-9,14-16H2,1-4H3,(H,30,38)(H,32,35)(H,36,37)/t19-,22+,23-/m0/s1
• InChIKey: FMOWIHZABPABCX-PMOQBDJRSA-N
• XLogP: 3.26
• TPSA: 148.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutan-2-yl]amino]-7-oxoheptanoic acid?

The IUPAC name of 7-[[(2S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutan-2-yl]amino]-7-oxoheptanoic acid (CID 134589192) is 7-[[(2S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutan-2-yl]amino]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[[(2S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutan-2-yl]amino]-7-oxoheptanoic acid?

The canonical SMILES for 7-[[(2S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutan-2-yl]amino]-7-oxoheptanoic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C)(C)[C@H](C)NC(=O)CCCCCC(=O)O)cc1.

What is the InChIKey of 7-[[(2S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutan-2-yl]amino]-7-oxoheptanoic acid?

The InChIKey is FMOWIHZABPABCX-PMOQBDJRSA-N. The full InChI is InChI=1S/C29H40N4O6S/c1-18-26(40-17-31-18)21-12-10-20(11-13-21)15-30-27(38)23-14-22(34)16-33(23)28(39)29(3,4)19(2)32-24(35)8-6-5-7-9-25(36)37/h10-13,17,19,22-23,34H,5-9,14-16H2,1-4H3,(H,30,38)(H,32,35)(H,36,37)/t19-,22+,23-/m0/s1.

What are the key properties of 7-[[(2S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutan-2-yl]amino]-7-oxoheptanoic acid?

7-[[(2S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutan-2-yl]amino]-7-oxoheptanoic acid has a molecular weight of 572.73 g/mol, XLogP of 3.26, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutan-2-yl]amino]-7-oxoheptanoic acid is sourced from PubChem (CID 134589192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).