methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate

C42H51N9O7 — CID 155514161

About methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate

methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate (PubChem CID 155514161) has the molecular formula C42H51N9O7 and a molecular weight of 793.93 g/mol. Its IUPAC name is methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate
• PubChem CID: 155514161
• Molecular Formula: C42H51N9O7
• Molecular Weight: 793.93 g/mol
• Exact Mass: 793.39
• IUPAC Name: methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate
• SMILES: COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc4c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C42H51N9O7/c1-23(2)36(49-42(55)58-6)48-40(53)51-18-8-10-34(51)38-44-30-16-15-28(21-31(30)45-38)26-11-12-27-20-29(14-13-25(27)19-26)32-22-43-37(46-32)33-9-7-17-50(33)39(52)35(24(3)56-4)47-41(54)57-5/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,54)(H,48,53)(H,49,55)/t24-,33+,34+,35+,36+/m1/s1
• InChIKey: KJFQKOHQJZIBME-CVSAGBRJSA-N
• XLogP: 6.38
• TPSA: 195.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.93
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate (CID 155514161) is methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate is COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc4c3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate?

The InChIKey is KJFQKOHQJZIBME-CVSAGBRJSA-N. The full InChI is InChI=1S/C42H51N9O7/c1-23(2)36(49-42(55)58-6)48-40(53)51-18-8-10-34(51)38-44-30-16-15-28(21-31(30)45-38)26-11-12-27-20-29(14-13-25(27)19-26)32-22-43-37(46-32)33-9-7-17-50(33)39(52)35(24(3)56-4)47-41(54)57-5/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,54)(H,48,53)(H,49,55)/t24-,33+,34+,35+,36+/m1/s1.

What are the key properties of methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate?

methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate has a molecular weight of 793.93 g/mol, XLogP of 6.38, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate is sourced from PubChem (CID 155514161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).