methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate

C29H39N5O8S — CID 22997131

About methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 22997131) has the molecular formula C29H39N5O8S and a molecular weight of 617.73 g/mol. Its IUPAC name is methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate
• PubChem CID: 22997131
• Molecular Formula: C29H39N5O8S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.25
• IUPAC Name: methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate
• SMILES: COC(=O)Nc1nc2ccc(S(=O)(=O)N(CC(O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)OC3CCCC3)cc2[nH]1
• InChI: InChI=1S/C29H39N5O8S/c1-29(2,3)41-28(37)32-24(16-19-10-6-5-7-11-19)25(35)18-34(42-20-12-8-9-13-20)43(38,39)21-14-15-22-23(17-21)31-26(30-22)33-27(36)40-4/h5-7,10-11,14-15,17,20,24-25,35H,8-9,12-13,16,18H2,1-4H3,(H,32,37)(H2,30,31,33,36)
• InChIKey: OPVRQSMUGAETQQ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 172.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate?

The IUPAC name of methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate (CID 22997131) is methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate.

What is the SMILES notation for methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate?

The canonical SMILES for methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(S(=O)(=O)N(CC(O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)OC3CCCC3)cc2[nH]1.

What is the InChIKey of methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate?

The InChIKey is OPVRQSMUGAETQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O8S/c1-29(2,3)41-28(37)32-24(16-19-10-6-5-7-11-19)25(35)18-34(42-20-12-8-9-13-20)43(38,39)21-14-15-22-23(17-21)31-26(30-22)33-27(36)40-4/h5-7,10-11,14-15,17,20,24-25,35H,8-9,12-13,16,18H2,1-4H3,(H,32,37)(H2,30,31,33,36).

What are the key properties of methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate?

methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 617.73 g/mol, XLogP of 4.10, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 22997131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).