methyl N-[(2S)-1-[6-[6-[(1S,4R,7S,10R)-11-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C56H76N8O6 — CID 126684946

About methyl N-[(2S)-1-[6-[6-[(1S,4R,7S,10R)-11-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[6-[6-[(1S,4R,7S,10R)-11-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126684946) has the molecular formula C56H76N8O6 and a molecular weight of 957.27 g/mol. Its IUPAC name is methyl N-[(2S)-1-[6-[6-[(1S,4R,7S,10R)-11-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[6-[6-[(1S,4R,7S,10R)-11-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126684946
• Molecular Formula: C56H76N8O6
• Molecular Weight: 957.27 g/mol
• Exact Mass: 956.59
• IUPAC Name: methyl N-[(2S)-1-[6-[6-[(1S,4R,7S,10R)-11-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-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)CC1c1nc2ccc(C3C[C@H]4CC[C@@H]3CC[C@@H]3CC[C@H](CC4)C(c4ccc5nc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)C3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C56H76N8O6/c1-31(2)47(61-53(67)69-5)51(65)63-29-55(19-20-55)27-45(63)49-57-41-17-15-37(25-43(41)59-49)39-23-33-7-11-35(39)13-9-34-8-12-36(14-10-33)40(24-34)38-16-18-42-44(26-38)60-50(58-42)46-28-56(21-22-56)30-64(46)52(66)48(32(3)4)62-54(68)70-6/h15-18,25-26,31-36,39-40,45-48H,7-14,19-24,27-30H2,1-6H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t33-,34-,35+,36+,39?,40?,45-,46?,47-,48-/m0/s1
• InChIKey: GUGJHIYQDZCDHD-LNZXZQAMSA-N
• XLogP: 10.58
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.27
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[6-[6-[(1S,4R,7S,10R)-11-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[6-[6-[(1S,4R,7S,10R)-11-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126684946) is methyl N-[(2S)-1-[6-[6-[(1S,4R,7S,10R)-11-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-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-[6-[6-[(1S,4R,7S,10R)-11-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[6-[6-[(1S,4R,7S,10R)-11-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-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)CC1c1nc2ccc(C3C[C@H]4CC[C@@H]3CC[C@@H]3CC[C@H](CC4)C(c4ccc5nc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)C3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[6-[6-[(1S,4R,7S,10R)-11-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GUGJHIYQDZCDHD-LNZXZQAMSA-N. The full InChI is InChI=1S/C56H76N8O6/c1-31(2)47(61-53(67)69-5)51(65)63-29-55(19-20-55)27-45(63)49-57-41-17-15-37(25-43(41)59-49)39-23-33-7-11-35(39)13-9-34-8-12-36(14-10-33)40(24-34)38-16-18-42-44(26-38)60-50(58-42)46-28-56(21-22-56)30-64(46)52(66)48(32(3)4)62-54(68)70-6/h15-18,25-26,31-36,39-40,45-48H,7-14,19-24,27-30H2,1-6H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t33-,34-,35+,36+,39?,40?,45-,46?,47-,48-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[6-[6-[(1S,4R,7S,10R)-11-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[6-[6-[(1S,4R,7S,10R)-11-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 957.27 g/mol, XLogP of 10.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[6-[6-[(1S,4R,7S,10R)-11-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126684946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).