methyl N-[(2S)-1-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C59H58N8O6 — CID 131967302

About methyl N-[(2S)-1-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 131967302) has the molecular formula C59H58N8O6 and a molecular weight of 975.16 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 131967302
• Molecular Formula: C59H58N8O6
• Molecular Weight: 975.16 g/mol
• Exact Mass: 974.45
• IUPAC Name: methyl N-[(2S)-1-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C(c2nc3ccc(-c4ccc5cc(-c6ccc7cc(-c8ccc9nc([C@@H]%10C[C@H]%11C[C@H]%11N%10C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c9c8)ccc7c6)ccc5c4)cc3[nH]2)C2[C@@H]3[C@H]1[C@]23C)C(C)C
• InChI: InChI=1S/C59H58N8O6/c1-28(2)49(64-57(70)72-6)55(68)66-45-26-40(45)27-46(66)53-60-41-18-16-38(24-43(41)62-53)36-14-12-32-20-30(8-10-34(32)22-36)31-9-11-35-23-37(15-13-33(35)21-31)39-17-19-42-44(25-39)63-54(61-42)51-47-48-52(59(47,48)5)67(51)56(69)50(29(3)4)65-58(71)73-7/h8-25,28-29,40,45-52H,26-27H2,1-7H3,(H,60,62)(H,61,63)(H,64,70)(H,65,71)/t40-,45-,46+,47?,48-,49+,50+,51?,52+,59-/m1/s1
• InChIKey: COKUZQRRYJDBRN-WUMCWZETSA-N
• XLogP: 10.69
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.16
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 131967302) is methyl N-[(2S)-1-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C(c2nc3ccc(-c4ccc5cc(-c6ccc7cc(-c8ccc9nc([C@@H]%10C[C@H]%11C[C@H]%11N%10C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c9c8)ccc7c6)ccc5c4)cc3[nH]2)C2[C@@H]3[C@H]1[C@]23C)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is COKUZQRRYJDBRN-WUMCWZETSA-N. The full InChI is InChI=1S/C59H58N8O6/c1-28(2)49(64-57(70)72-6)55(68)66-45-26-40(45)27-46(66)53-60-41-18-16-38(24-43(41)62-53)36-14-12-32-20-30(8-10-34(32)22-36)31-9-11-35-23-37(15-13-33(35)21-31)39-17-19-42-44(25-39)63-54(61-42)51-47-48-52(59(47,48)5)67(51)56(69)50(29(3)4)65-58(71)73-7/h8-25,28-29,40,45-52H,26-27H2,1-7H3,(H,60,62)(H,61,63)(H,64,70)(H,65,71)/t40-,45-,46+,47?,48-,49+,50+,51?,52+,59-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 975.16 g/mol, XLogP of 10.69, 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-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 131967302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).