[1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C49H56N8O4 — CID 67344049

About [1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67344049) has the molecular formula C49H56N8O4 and a molecular weight of 821.04 g/mol. Its IUPAC name is [1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67344049
• Molecular Formula: C49H56N8O4
• Molecular Weight: 821.04 g/mol
• Exact Mass: 820.44
• IUPAC Name: [1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CC(C)C(C(=O)N1[C@H](c2ncc(-c3ccc4cc(-c5ccc6nc(C7CCCN7C(=O)C(c7ccccc7)N(C)C)[nH]c6c5)ccc4c3)[nH]2)C[C@@H]2CCCC[C@@H]21)N(C)C(=O)O
• InChI: InChI=1S/C49H56N8O4/c1-29(2)43(55(5)49(60)61)48(59)57-40-15-10-9-14-36(40)27-42(57)45-50-28-39(53-45)35-20-19-31-24-32(17-18-33(31)25-35)34-21-22-37-38(26-34)52-46(51-37)41-16-11-23-56(41)47(58)44(54(3)4)30-12-7-6-8-13-30/h6-8,12-13,17-22,24-26,28-29,36,40-44H,9-11,14-16,23,27H2,1-5H3,(H,50,53)(H,51,52)(H,60,61)/t36-,40-,41?,42-,43?,44?/m0/s1
• InChIKey: RMQFEGVUFGOOSF-CCYZYRFASA-N
• XLogP: 9.21
• TPSA: 141.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.04
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67344049) is [1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is CC(C)C(C(=O)N1[C@H](c2ncc(-c3ccc4cc(-c5ccc6nc(C7CCCN7C(=O)C(c7ccccc7)N(C)C)[nH]c6c5)ccc4c3)[nH]2)C[C@@H]2CCCC[C@@H]21)N(C)C(=O)O.

What is the InChIKey of [1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is RMQFEGVUFGOOSF-CCYZYRFASA-N. The full InChI is InChI=1S/C49H56N8O4/c1-29(2)43(55(5)49(60)61)48(59)57-40-15-10-9-14-36(40)27-42(57)45-50-28-39(53-45)35-20-19-31-24-32(17-18-33(31)25-35)34-21-22-37-38(26-34)52-46(51-37)41-16-11-23-56(41)47(58)44(54(3)4)30-12-7-6-8-13-30/h6-8,12-13,17-22,24-26,28-29,36,40-44H,9-11,14-16,23,27H2,1-5H3,(H,50,53)(H,51,52)(H,60,61)/t36-,40-,41?,42-,43?,44?/m0/s1.

What are the key properties of [1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 821.04 g/mol, XLogP of 9.21, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67344049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).