[1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C45H48N10O6 — CID 135314797

About [1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 135314797) has the molecular formula C45H48N10O6 and a molecular weight of 824.94 g/mol. Its IUPAC name is [1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 135314797
• Molecular Formula: C45H48N10O6
• Molecular Weight: 824.94 g/mol
• Exact Mass: 824.38
• IUPAC Name: [1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc4nc(-c5ccc6nc([C@@H]7C[C@H]8C[C@H]8N7C(=O)C(NC(=O)O)C(C)C)[nH]c6c5)ccc4n3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C45H48N10O6/c1-20(2)38(52-44(58)59)42(56)54-34-16-24(34)18-36(54)40-48-30-8-6-22(14-32(30)50-40)26-10-12-29-28(46-26)13-11-27(47-29)23-7-9-31-33(15-23)51-41(49-31)37-19-25-17-35(25)55(37)43(57)39(21(3)4)53-45(60)61-5/h6-15,20-21,24-25,34-39,52H,16-19H2,1-5H3,(H,48,50)(H,49,51)(H,53,60)(H,58,59)/t24-,25-,34-,35-,36+,37+,38?,39?/m1/s1
• InChIKey: GYPGDQWPJORVTK-OAKISZJPSA-N
• XLogP: 6.71
• TPSA: 211.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.94
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 135314797) is [1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc4nc(-c5ccc6nc([C@@H]7C[C@H]8C[C@H]8N7C(=O)C(NC(=O)O)C(C)C)[nH]c6c5)ccc4n3)cc2[nH]1)C(C)C.

What is the InChIKey of [1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is GYPGDQWPJORVTK-OAKISZJPSA-N. The full InChI is InChI=1S/C45H48N10O6/c1-20(2)38(52-44(58)59)42(56)54-34-16-24(34)18-36(54)40-48-30-8-6-22(14-32(30)50-40)26-10-12-29-28(46-26)13-11-27(47-29)23-7-9-31-33(15-23)51-41(49-31)37-19-25-17-35(25)55(37)43(57)39(21(3)4)53-45(60)61-5/h6-15,20-21,24-25,34-39,52H,16-19H2,1-5H3,(H,48,50)(H,49,51)(H,53,60)(H,58,59)/t24-,25-,34-,35-,36+,37+,38?,39?/m1/s1.

What are the key properties of [1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 824.94 g/mol, XLogP of 6.71, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 135314797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).