methyl N-[(2S)-1-[(2S,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C53H62N8O6 — CID 87431388

About methyl N-[(2S)-1-[(2S,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 87431388) has the molecular formula C53H62N8O6 and a molecular weight of 907.13 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 87431388
• Molecular Formula: C53H62N8O6
• Molecular Weight: 907.13 g/mol
• Exact Mass: 906.48
• IUPAC Name: methyl N-[(2S)-1-[(2S,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H]1CC(C)N(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5ccc6nc([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)cc4)cc3)cc2[nH]1
• InChI: InChI=1S/C53H62N8O6/c1-9-31-24-30(6)60(50(62)44(28(2)3)58-52(64)66-7)46(31)48-54-40-22-19-36(26-42(40)56-48)34-14-10-32(11-15-34)33-12-16-35(17-13-33)37-20-23-41-43(27-37)57-49(55-41)47-38-18-21-39(25-38)61(47)51(63)45(29(4)5)59-53(65)67-8/h10-17,19-20,22-23,26-31,38-39,44-47H,9,18,21,24-25H2,1-8H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65)/t30?,31-,38-,39+,44-,45-,46-,47-/m0/s1
• InChIKey: SRWFDMAHLLNHBC-FWINHWGCSA-N
• XLogP: 9.94
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.13
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 87431388) is methyl N-[(2S)-1-[(2S,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@H]1CC(C)N(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5ccc6nc([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)cc4)cc3)cc2[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SRWFDMAHLLNHBC-FWINHWGCSA-N. The full InChI is InChI=1S/C53H62N8O6/c1-9-31-24-30(6)60(50(62)44(28(2)3)58-52(64)66-7)46(31)48-54-40-22-19-36(26-42(40)56-48)34-14-10-32(11-15-34)33-12-16-35(17-13-33)37-20-23-41-43(27-37)57-49(55-41)47-38-18-21-39(25-38)61(47)51(63)45(29(4)5)59-53(65)67-8/h10-17,19-20,22-23,26-31,38-39,44-47H,9,18,21,24-25H2,1-8H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65)/t30?,31-,38-,39+,44-,45-,46-,47-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 907.13 g/mol, XLogP of 9.94, 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,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 87431388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).