9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid

C31H46N4O6S — CID 170205884

About 9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid

9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid (PubChem CID 170205884) has the molecular formula C31H46N4O6S and a molecular weight of 602.80 g/mol. Its IUPAC name is 9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid.

Molecular Properties

• Compound Name: 9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid
• PubChem CID: 170205884
• Molecular Formula: C31H46N4O6S
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.31
• IUPAC Name: 9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(O)[C@@H](NC(=O)CCCCCCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C31H46N4O6S/c1-20-27(42-19-33-20)22-14-12-21(13-15-22)17-32-29(40)24-16-23(36)18-35(24)30(41)28(31(2,3)4)34-25(37)10-8-6-5-7-9-11-26(38)39/h12-15,19,23-24,28,30,36,41H,5-11,16-18H2,1-4H3,(H,32,40)(H,34,37)(H,38,39)/t23-,24+,28-,30?/m1/s1
• InChIKey: SRPNFSUPHWNZGW-URNQWYHZSA-N
• XLogP: 3.83
• TPSA: 152.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid?

The IUPAC name of 9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid (CID 170205884) is 9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid.

What is the SMILES notation for 9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid?

The canonical SMILES for 9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(O)[C@@H](NC(=O)CCCCCCCC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of 9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid?

The InChIKey is SRPNFSUPHWNZGW-URNQWYHZSA-N. The full InChI is InChI=1S/C31H46N4O6S/c1-20-27(42-19-33-20)22-14-12-21(13-15-22)17-32-29(40)24-16-23(36)18-35(24)30(41)28(31(2,3)4)34-25(37)10-8-6-5-7-9-11-26(38)39/h12-15,19,23-24,28,30,36,41H,5-11,16-18H2,1-4H3,(H,32,40)(H,34,37)(H,38,39)/t23-,24+,28-,30?/m1/s1.

What are the key properties of 9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid?

9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid has a molecular weight of 602.80 g/mol, XLogP of 3.83, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid is sourced from PubChem (CID 170205884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).