methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

C51H69N9O6 — CID 91005031

About methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (PubChem CID 91005031) has the molecular formula C51H69N9O6 and a molecular weight of 904.17 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• PubChem CID: 91005031
• Molecular Formula: C51H69N9O6
• Molecular Weight: 904.17 g/mol
• Exact Mass: 903.54
• IUPAC Name: methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• SMILES: COCC(C)(C)c1ccc(N2C(c3ccc4nc(C5CCCN5CC(NC(=O)OC)C(C)C)[nH]c4c3)CCC2c2ccc3nc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]c3c2)cc1
• InChI: InChI=1S/C51H69N9O6/c1-30(2)40(56-49(62)65-8)28-58-24-10-12-43(58)46-52-36-20-14-32(26-38(36)54-46)41-22-23-42(60(41)35-18-16-34(17-19-35)51(5,6)29-64-7)33-15-21-37-39(27-33)55-47(53-37)44-13-11-25-59(44)48(61)45(31(3)4)57-50(63)66-9/h14-21,26-27,30-31,40-45H,10-13,22-25,28-29H2,1-9H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)
• InChIKey: KJYFJBLVSXUCIQ-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 170.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.17
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (CID 91005031) is methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is COCC(C)(C)c1ccc(N2C(c3ccc4nc(C5CCCN5CC(NC(=O)OC)C(C)C)[nH]c4c3)CCC2c2ccc3nc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]c3c2)cc1.

What is the InChIKey of methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The InChIKey is KJYFJBLVSXUCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H69N9O6/c1-30(2)40(56-49(62)65-8)28-58-24-10-12-43(58)46-52-36-20-14-32(26-38(36)54-46)41-22-23-42(60(41)35-18-16-34(17-19-35)51(5,6)29-64-7)33-15-21-37-39(27-33)55-47(53-37)44-13-11-25-59(44)48(61)45(31(3)4)57-50(63)66-9/h14-21,26-27,30-31,40-45H,10-13,22-25,28-29H2,1-9H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63).

What are the key properties of methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate has a molecular weight of 904.17 g/mol, XLogP of 9.01, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 91005031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).