N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate

C29H42N5O6S- — CID 57359106

About N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate

N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate (PubChem CID 57359106) has the molecular formula C29H42N5O6S- and a molecular weight of 588.75 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate
• PubChem CID: 57359106
• Molecular Formula: C29H42N5O6S-
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.29
• IUPAC Name: N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate
• SMILES: COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)[O-])C(C)(C)C)CC(C)(C)CCCN=[N+]=[N-])cc1
• InChI: InChI=1S/C29H43N5O6S/c1-28(2,3)34(27(36)37)25(19-22-11-8-7-9-12-22)26(35)20-33(21-29(4,5)17-10-18-31-32-30)41(38,39)24-15-13-23(40-6)14-16-24/h7-9,11-16,25-26,35H,10,17-21H2,1-6H3,(H,36,37)/p-1/t25-,26+/m0/s1
• InChIKey: BIPDIGGEXGLIPE-IZZNHLLZSA-M
• XLogP: 4.22
• TPSA: 158.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate?

The IUPAC name of N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate (CID 57359106) is N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate.

What is the SMILES notation for N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate?

The canonical SMILES for N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate is COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)[O-])C(C)(C)C)CC(C)(C)CCCN=[N+]=[N-])cc1.

What is the InChIKey of N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate?

The InChIKey is BIPDIGGEXGLIPE-IZZNHLLZSA-M. The full InChI is InChI=1S/C29H43N5O6S/c1-28(2,3)34(27(36)37)25(19-22-11-8-7-9-12-22)26(35)20-33(21-29(4,5)17-10-18-31-32-30)41(38,39)24-15-13-23(40-6)14-16-24/h7-9,11-16,25-26,35H,10,17-21H2,1-6H3,(H,36,37)/p-1/t25-,26+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate?

N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate has a molecular weight of 588.75 g/mol, XLogP of 4.22, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate is sourced from PubChem (CID 57359106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).