methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H50N4O6S — CID 25257341

About methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 25257341) has the molecular formula C37H50N4O6S and a molecular weight of 678.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 25257341
• Molecular Formula: C37H50N4O6S
• Molecular Weight: 678.90 g/mol
• Exact Mass: 678.35
• IUPAC Name: methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NC1(CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)CCC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H50N4O6S/c1-27(2)21-25-41(48(45,46)32-19-17-30(38)18-20-32)31(26-42)16-10-22-37(23-11-24-37)40-35(43)34(39-36(44)47-3)33(28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-9,12-15,17-20,27,31,33-34,42H,10-11,16,21-26,38H2,1-3H3,(H,39,44)(H,40,43)/t31-,34-/m0/s1
• InChIKey: ZMRVPYAKQJCCGO-VBTAUBHQSA-N
• XLogP: 5.43
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.90
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 25257341) is methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NC1(CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)CCC1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is ZMRVPYAKQJCCGO-VBTAUBHQSA-N. The full InChI is InChI=1S/C37H50N4O6S/c1-27(2)21-25-41(48(45,46)32-19-17-30(38)18-20-32)31(26-42)16-10-22-37(23-11-24-37)40-35(43)34(39-36(44)47-3)33(28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-9,12-15,17-20,27,31,33-34,42H,10-11,16,21-26,38H2,1-3H3,(H,39,44)(H,40,43)/t31-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 678.90 g/mol, XLogP of 5.43, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 25257341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).