methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

C47H55N7O6 — CID 58566175

About methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (PubChem CID 58566175) has the molecular formula C47H55N7O6 and a molecular weight of 814.00 g/mol. Its IUPAC name is methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• PubChem CID: 58566175
• Molecular Formula: C47H55N7O6
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.42
• IUPAC Name: methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CC2CCC1(c1nc3ccc(-c4ccc5cc(-c6cnc(C78CCC(CN7C(=O)[C@@H](NC(=O)OC)C(C)C)C8)[nH]6)ccc5c4)cc3[nH]1)C2)C(C)C
• InChI: InChI=1S/C47H55N7O6/c1-26(2)35(20-39(55)59-5)41(56)53-24-29-14-16-47(53,22-29)44-49-36-12-11-33(19-37(36)50-44)31-7-8-32-18-34(10-9-30(32)17-31)38-23-48-43(51-38)46-15-13-28(21-46)25-54(46)42(57)40(27(3)4)52-45(58)60-6/h7-12,17-19,23,26-29,35,40H,13-16,20-22,24-25H2,1-6H3,(H,48,51)(H,49,50)(H,52,58)/t28?,29?,35-,40-,46?,47?/m0/s1
• InChIKey: UMESNQYZXLXZLP-RXHFNABPSA-N
• XLogP: 7.66
• TPSA: 162.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.00
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (CID 58566175) is methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CC2CCC1(c1nc3ccc(-c4ccc5cc(-c6cnc(C78CCC(CN7C(=O)[C@@H](NC(=O)OC)C(C)C)C8)[nH]6)ccc5c4)cc3[nH]1)C2)C(C)C.

What is the InChIKey of methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The InChIKey is UMESNQYZXLXZLP-RXHFNABPSA-N. The full InChI is InChI=1S/C47H55N7O6/c1-26(2)35(20-39(55)59-5)41(56)53-24-29-14-16-47(53,22-29)44-49-36-12-11-33(19-37(36)50-44)31-7-8-32-18-34(10-9-30(32)17-31)38-23-48-43(51-38)46-15-13-28(21-46)25-54(46)42(57)40(27(3)4)52-45(58)60-6/h7-12,17-19,23,26-29,35,40H,13-16,20-22,24-25H2,1-6H3,(H,48,51)(H,49,50)(H,52,58)/t28?,29?,35-,40-,46?,47?/m0/s1.

What are the key properties of methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate has a molecular weight of 814.00 g/mol, XLogP of 7.66, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58566175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).