methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H56N8O6 — CID 59610239

About methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59610239) has the molecular formula C48H56N8O6 and a molecular weight of 841.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59610239
• Molecular Formula: C48H56N8O6
• Molecular Weight: 841.03 g/mol
• Exact Mass: 840.43
• IUPAC Name: methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6[C@@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C48H56N8O6/c1-26(2)39(53-46(59)61-5)44(57)55-25-48(19-20-48)23-38(55)42-49-24-37(52-42)31-13-11-29(12-14-31)28-7-9-30(10-8-28)32-16-18-35-36(22-32)51-43(50-35)41-33-15-17-34(21-33)56(41)45(58)40(27(3)4)54-47(60)62-6/h7-14,16,18,22,24,26-27,33-34,38-41H,15,17,19-21,23,25H2,1-6H3,(H,49,52)(H,50,51)(H,53,59)(H,54,60)/t33-,34-,38+,39+,40+,41+/m1/s1
• InChIKey: QCWMTRAGAMPCSQ-FLRKPDOFSA-N
• XLogP: 8.15
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.03
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59610239) is methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6[C@@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QCWMTRAGAMPCSQ-FLRKPDOFSA-N. The full InChI is InChI=1S/C48H56N8O6/c1-26(2)39(53-46(59)61-5)44(57)55-25-48(19-20-48)23-38(55)42-49-24-37(52-42)31-13-11-29(12-14-31)28-7-9-30(10-8-28)32-16-18-35-36(22-32)51-43(50-35)41-33-15-17-34(21-33)56(41)45(58)40(27(3)4)54-47(60)62-6/h7-14,16,18,22,24,26-27,33-34,38-41H,15,17,19-21,23,25H2,1-6H3,(H,49,52)(H,50,51)(H,53,59)(H,54,60)/t33-,34-,38+,39+,40+,41+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 841.03 g/mol, XLogP of 8.15, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59610239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).