[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid

C30H41N3O7S — CID 57364598

About [(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid

[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid (PubChem CID 57364598) has the molecular formula C30H41N3O7S and a molecular weight of 587.74 g/mol. Its IUPAC name is [(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
• PubChem CID: 57364598
• Molecular Formula: C30H41N3O7S
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.27
• IUPAC Name: [(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
• SMILES: COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)[C@H]2CCOC2)CC(C)(C)CCCC#N)cc1
• InChI: InChI=1S/C30H41N3O7S/c1-30(2,16-7-8-17-31)22-32(41(37,38)26-13-11-25(39-3)12-14-26)20-28(34)27(19-23-9-5-4-6-10-23)33(29(35)36)24-15-18-40-21-24/h4-6,9-14,24,27-28,34H,7-8,15-16,18-22H2,1-3H3,(H,35,36)/t24-,27-,28+/m0/s1
• InChIKey: PIDDCWKFIYHICZ-SAAIGDAKSA-N
• XLogP: 4.15
• TPSA: 140.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
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 [(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid?

The IUPAC name of [(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid (CID 57364598) is [(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid is COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)[C@H]2CCOC2)CC(C)(C)CCCC#N)cc1.

What is the InChIKey of [(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid?

The InChIKey is PIDDCWKFIYHICZ-SAAIGDAKSA-N. The full InChI is InChI=1S/C30H41N3O7S/c1-30(2,16-7-8-17-31)22-32(41(37,38)26-13-11-25(39-3)12-14-26)20-28(34)27(19-23-9-5-4-6-10-23)33(29(35)36)24-15-18-40-21-24/h4-6,9-14,24,27-28,34H,7-8,15-16,18-22H2,1-3H3,(H,35,36)/t24-,27-,28+/m0/s1.

What are the key properties of [(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid?

[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid has a molecular weight of 587.74 g/mol, XLogP of 4.15, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid is sourced from PubChem (CID 57364598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).