methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C35H39F3N4O6S2 — CID 71522786

About methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 71522786) has the molecular formula C35H39F3N4O6S2 and a molecular weight of 732.85 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 71522786
• Molecular Formula: C35H39F3N4O6S2
• Molecular Weight: 732.85 g/mol
• Exact Mass: 732.23
• IUPAC Name: methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](c1ccc([C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H39F3N4O6S2/c1-22(2)20-42(50(46,47)26-16-14-25(39)15-17-26)27(21-43)28-18-19-29(49-28)32(35(36,37)38)41-33(44)31(40-34(45)48-3)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-19,22,27,30-32,43H,20-21,39H2,1-3H3,(H,40,45)(H,41,44)/t27-,31+,32+/m1/s1
• InChIKey: VSSYGISJSYTTDY-DUQIMVFOSA-N
• XLogP: 5.99
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.85
LogP ≤ 5	5.99
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-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 71522786) is methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](c1ccc([C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is VSSYGISJSYTTDY-DUQIMVFOSA-N. The full InChI is InChI=1S/C35H39F3N4O6S2/c1-22(2)20-42(50(46,47)26-16-14-25(39)15-17-26)27(21-43)28-18-19-29(49-28)32(35(36,37)38)41-33(44)31(40-34(45)48-3)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-19,22,27,30-32,43H,20-21,39H2,1-3H3,(H,40,45)(H,41,44)/t27-,31+,32+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 732.85 g/mol, XLogP of 5.99, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 71522786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).