methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H44N4O6S2 — CID 56967523

About methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 56967523) has the molecular formula C37H44N4O6S2 and a molecular weight of 704.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 56967523
• Molecular Formula: C37H44N4O6S2
• Molecular Weight: 704.92 g/mol
• Exact Mass: 704.27
• IUPAC Name: methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1ccccc1SC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H44N4O6S2/c1-26(2)22-23-41(49(45,46)31-20-18-29(38)19-21-31)30(24-42)25-48-33-17-11-10-16-32(33)39-36(43)35(40-37(44)47-3)34(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-21,26,30,34-35,42H,22-25,38H2,1-3H3,(H,39,43)(H,40,44)/t30-,35+/m1/s1
• InChIKey: PNESODVRJAOORY-BIMVPBQRSA-N
• XLogP: 5.95
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.92
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 56967523) is methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1SC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is PNESODVRJAOORY-BIMVPBQRSA-N. The full InChI is InChI=1S/C37H44N4O6S2/c1-26(2)22-23-41(49(45,46)31-20-18-29(38)19-21-31)30(24-42)25-48-33-17-11-10-16-32(33)39-36(43)35(40-37(44)47-3)34(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-21,26,30,34-35,42H,22-25,38H2,1-3H3,(H,39,43)(H,40,44)/t30-,35+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 704.92 g/mol, XLogP of 5.95, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 56967523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).