methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C35H41N3O6S2 — CID 86573720

About methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 86573720) has the molecular formula C35H41N3O6S2 and a molecular weight of 663.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 86573720
• Molecular Formula: C35H41N3O6S2
• Molecular Weight: 663.86 g/mol
• Exact Mass: 663.24
• IUPAC Name: methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NCc1ccc(C(CO)N(CCC(C)C)S(=O)(=O)c2ccccc2)s1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H41N3O6S2/c1-25(2)21-22-38(46(42,43)29-17-11-6-12-18-29)30(24-39)31-20-19-28(45-31)23-36-34(40)33(37-35(41)44-3)32(26-13-7-4-8-14-26)27-15-9-5-10-16-27/h4-20,25,30,32-33,39H,21-24H2,1-3H3,(H,36,40)(H,37,41)/t30?,33-/m0/s1
• InChIKey: LWHBLLGYPVFUAL-OQGPVULJSA-N
• XLogP: 5.69
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.86
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 86573720) is methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NCc1ccc(C(CO)N(CCC(C)C)S(=O)(=O)c2ccccc2)s1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is LWHBLLGYPVFUAL-OQGPVULJSA-N. The full InChI is InChI=1S/C35H41N3O6S2/c1-25(2)21-22-38(46(42,43)29-17-11-6-12-18-29)30(24-39)31-20-19-28(45-31)23-36-34(40)33(37-35(41)44-3)32(26-13-7-4-8-14-26)27-15-9-5-10-16-27/h4-20,25,30,32-33,39H,21-24H2,1-3H3,(H,36,40)(H,37,41)/t30?,33-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 663.86 g/mol, XLogP of 5.69, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 86573720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).