methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride

C32H48ClN7O7S — CID 160844381

About methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride

methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride (PubChem CID 160844381) has the molecular formula C32H48ClN7O7S and a molecular weight of 710.30 g/mol. Its IUPAC name is methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride
• PubChem CID: 160844381
• Molecular Formula: C32H48ClN7O7S
• Molecular Weight: 710.30 g/mol
• Exact Mass: 709.30
• IUPAC Name: methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride
• SMILES: CNCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1)C(C)(C)C.Cl
• InChI: InChI=1S/C32H47N7O7S.ClH/c1-20(2)18-39(47(44,45)22-13-14-23-24(16-22)36-30(35-23)38-31(43)46-7)19-26(40)25(15-21-11-9-8-10-12-21)34-29(42)28(32(3,4)5)37-27(41)17-33-6;/h8-14,16,20,25-26,28,33,40H,15,17-19H2,1-7H3,(H,34,42)(H,37,41)(H2,35,36,38,43);1H/t25-,26?,28+;/m0./s1
• InChIKey: CWLSFQAJOGXCPW-YCMUQGKXSA-N
• XLogP: 2.65
• TPSA: 194.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.30
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride?

The IUPAC name of methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride (CID 160844381) is methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride.

What is the SMILES notation for methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride?

The canonical SMILES for methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride is CNCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1)C(C)(C)C.Cl.

What is the InChIKey of methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride?

The InChIKey is CWLSFQAJOGXCPW-YCMUQGKXSA-N. The full InChI is InChI=1S/C32H47N7O7S.ClH/c1-20(2)18-39(47(44,45)22-13-14-23-24(16-22)36-30(35-23)38-31(43)46-7)19-26(40)25(15-21-11-9-8-10-12-21)34-29(42)28(32(3,4)5)37-27(41)17-33-6;/h8-14,16,20,25-26,28,33,40H,15,17-19H2,1-7H3,(H,34,42)(H,37,41)(H2,35,36,38,43);1H/t25-,26?,28+;/m0./s1.

What are the key properties of methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride?

methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride has a molecular weight of 710.30 g/mol, XLogP of 2.65, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 160844381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).