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

C36H43N3O6S2 — CID 158633863

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

methyl N-[(2S,5R)-5-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1,1-diphenylhexan-2-yl]carbamate (PubChem CID 158633863) has the molecular formula C36H43N3O6S2 and a molecular weight of 677.89 g/mol. Its IUPAC name is methyl N-[(2S,5R)-5-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1,1-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,5R)-5-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1,1-diphenylhexan-2-yl]carbamate
• PubChem CID: 158633863
• Molecular Formula: C36H43N3O6S2
• Molecular Weight: 677.89 g/mol
• Exact Mass: 677.26
• IUPAC Name: methyl N-[(2S,5R)-5-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1,1-diphenylhexan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)C[C@@H](C)c1ccc([C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)s1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H43N3O6S2/c1-24(2)22-39(47(43,44)29-17-15-28(37)16-18-29)30(23-40)33-20-19-32(46-33)25(3)21-31(41)35(38-36(42)45-4)34(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-20,24-25,30,34-35,40H,21-23,37H2,1-4H3,(H,38,42)/t25-,30-,35-/m1/s1
• InChIKey: HZNFXLBLQXMSMF-LBHWJOCDSA-N
• XLogP: 6.33
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.89
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
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,5R)-5-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1,1-diphenylhexan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,5R)-5-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1,1-diphenylhexan-2-yl]carbamate (CID 158633863) is methyl N-[(2S,5R)-5-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1,1-diphenylhexan-2-yl]carbamate.

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

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

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

The InChIKey is HZNFXLBLQXMSMF-LBHWJOCDSA-N. The full InChI is InChI=1S/C36H43N3O6S2/c1-24(2)22-39(47(43,44)29-17-15-28(37)16-18-29)30(23-40)33-20-19-32(46-33)25(3)21-31(41)35(38-36(42)45-4)34(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-20,24-25,30,34-35,40H,21-23,37H2,1-4H3,(H,38,42)/t25-,30-,35-/m1/s1.

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

methyl N-[(2S,5R)-5-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1,1-diphenylhexan-2-yl]carbamate has a molecular weight of 677.89 g/mol, XLogP of 6.33, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,5R)-5-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1,1-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 158633863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).