methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,2R,4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H57N7O6 — CID 59611501

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,2R,4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,2R,4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59611501) has the molecular formula C51H57N7O6 and a molecular weight of 864.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,2R,4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,2R,4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59611501
• Molecular Formula: C51H57N7O6
• Molecular Weight: 864.06 g/mol
• Exact Mass: 863.44
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,2R,4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)C1[C@H]2CC[C@H](C2)[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)ccc4c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C51H57N7O6/c1-27(2)44(56-50(61)63-5)46(59)42-36-17-18-37(24-36)43(42)48-53-38-20-19-35(25-39(38)54-48)34-16-15-32-22-31(13-14-33(32)23-34)29-9-11-30(12-10-29)40-26-52-47(55-40)41-8-7-21-58(41)49(60)45(28(3)4)57-51(62)64-6/h9-16,19-20,22-23,25-28,36-37,41-45H,7-8,17-18,21,24H2,1-6H3,(H,52,55)(H,53,54)(H,56,61)(H,57,62)/t36-,37+,41-,42?,43+,44-,45-/m0/s1
• InChIKey: LAZYDHPBSSGEBD-CUNCLVJNSA-N
• XLogP: 9.56
• TPSA: 171.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.06
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,2R,4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,2R,4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59611501) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,2R,4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,2R,4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,2R,4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)C1[C@H]2CC[C@H](C2)[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)ccc4c3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,2R,4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LAZYDHPBSSGEBD-CUNCLVJNSA-N. The full InChI is InChI=1S/C51H57N7O6/c1-27(2)44(56-50(61)63-5)46(59)42-36-17-18-37(24-36)43(42)48-53-38-20-19-35(25-39(38)54-48)34-16-15-32-22-31(13-14-33(32)23-34)29-9-11-30(12-10-29)40-26-52-47(55-40)41-8-7-21-58(41)49(60)45(28(3)4)57-51(62)64-6/h9-16,19-20,22-23,25-28,36-37,41-45H,7-8,17-18,21,24H2,1-6H3,(H,52,55)(H,53,54)(H,56,61)(H,57,62)/t36-,37+,41-,42?,43+,44-,45-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,2R,4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,2R,4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 864.06 g/mol, XLogP of 9.56, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,2R,4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59611501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).