6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid

C29H40N4O6S — CID 155706069

About 6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid

6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid (PubChem CID 155706069) has the molecular formula C29H40N4O6S and a molecular weight of 572.73 g/mol. Its IUPAC name is 6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
• PubChem CID: 155706069
• Molecular Formula: C29H40N4O6S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.27
• IUPAC Name: 6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C29H40N4O6S/c1-17(19-10-12-20(13-11-19)25-18(2)30-16-40-25)31-27(38)22-14-21(34)15-33(22)28(39)26(29(3,4)5)32-23(35)8-6-7-9-24(36)37/h10-13,16-17,21-22,26,34H,6-9,14-15H2,1-5H3,(H,31,38)(H,32,35)(H,36,37)/t17?,21-,22+,26-/m1/s1
• InChIKey: FAIAMASTJQSIOK-RTFJUBPISA-N
• XLogP: 3.43
• TPSA: 148.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	3.43
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 6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?

The IUPAC name of 6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid (CID 155706069) is 6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?

The canonical SMILES for 6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of 6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?

The InChIKey is FAIAMASTJQSIOK-RTFJUBPISA-N. The full InChI is InChI=1S/C29H40N4O6S/c1-17(19-10-12-20(13-11-19)25-18(2)30-16-40-25)31-27(38)22-14-21(34)15-33(22)28(39)26(29(3,4)5)32-23(35)8-6-7-9-24(36)37/h10-13,16-17,21-22,26,34H,6-9,14-15H2,1-5H3,(H,31,38)(H,32,35)(H,36,37)/t17?,21-,22+,26-/m1/s1.

What are the key properties of 6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?

6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 572.73 g/mol, XLogP of 3.43, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 155706069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).