tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C30H43N3O5S — CID 59093395

About tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59093395) has the molecular formula C30H43N3O5S and a molecular weight of 557.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59093395
• Molecular Formula: C30H43N3O5S
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.29
• IUPAC Name: tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)N(CC(O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC(C)(C)CCCC#N)cc1
• InChI: InChI=1S/C30H43N3O5S/c1-23-14-16-25(17-15-23)39(36,37)33(22-30(5,6)18-10-11-19-31)21-27(34)26(20-24-12-8-7-9-13-24)32-28(35)38-29(2,3)4/h7-9,12-17,26-27,34H,10-11,18,20-22H2,1-6H3,(H,32,35)/t26-,27?/m0/s1
• InChIKey: FUZXPPGPVHTTEW-QBHOUYDASA-N
• XLogP: 5.20
• TPSA: 119.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59093395) is tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is Cc1ccc(S(=O)(=O)N(CC(O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC(C)(C)CCCC#N)cc1.

What is the InChIKey of tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is FUZXPPGPVHTTEW-QBHOUYDASA-N. The full InChI is InChI=1S/C30H43N3O5S/c1-23-14-16-25(17-15-23)39(36,37)33(22-30(5,6)18-10-11-19-31)21-27(34)26(20-24-12-8-7-9-13-24)32-28(35)38-29(2,3)4/h7-9,12-17,26-27,34H,10-11,18,20-22H2,1-6H3,(H,32,35)/t26-,27?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 557.76 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59093395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).