methyl N-[1-[2-[6-[6-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-f]indol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H56N10O6 — CID 70800125

About methyl N-[1-[2-[6-[6-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-f]indol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-[6-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-f]indol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70800125) has the molecular formula C46H56N10O6 and a molecular weight of 845.02 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[6-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-f]indol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[6-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-f]indol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70800125
• Molecular Formula: C46H56N10O6
• Molecular Weight: 845.02 g/mol
• Exact Mass: 844.44
• IUPAC Name: methyl N-[1-[2-[6-[6-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-f]indol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(C3Cc4cc5c(cc4N3)NC(c3ccc4nc(C6CCCN6C(=O)C(NC(=O)CO)C(C)C)[nH]c4c3)C5)cc2[nH]1)C(C)C
• InChI: InChI=1S/C46H56N10O6/c1-23(2)40(53-39(58)22-57)44(59)55-14-6-8-37(55)42-49-29-12-10-25(17-35(29)51-42)31-19-27-16-28-20-32(48-34(28)21-33(27)47-31)26-11-13-30-36(18-26)52-43(50-30)38-9-7-15-56(38)45(60)41(24(3)4)54-46(61)62-5/h10-13,16-18,21,23-24,31-32,37-38,40-41,47-48,57H,6-9,14-15,19-20,22H2,1-5H3,(H,49,51)(H,50,52)(H,53,58)(H,54,61)
• InChIKey: PRBLSBTVMOUURS-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 209.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.02
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[6-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-f]indol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[6-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-f]indol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70800125) is methyl N-[1-[2-[6-[6-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-f]indol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[6-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-f]indol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[6-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-f]indol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(C3Cc4cc5c(cc4N3)NC(c3ccc4nc(C6CCCN6C(=O)C(NC(=O)CO)C(C)C)[nH]c4c3)C5)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[6-[6-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-f]indol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PRBLSBTVMOUURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N10O6/c1-23(2)40(53-39(58)22-57)44(59)55-14-6-8-37(55)42-49-29-12-10-25(17-35(29)51-42)31-19-27-16-28-20-32(48-34(28)21-33(27)47-31)26-11-13-30-36(18-26)52-43(50-30)38-9-7-15-56(38)45(60)41(24(3)4)54-46(61)62-5/h10-13,16-18,21,23-24,31-32,37-38,40-41,47-48,57H,6-9,14-15,19-20,22H2,1-5H3,(H,49,51)(H,50,52)(H,53,58)(H,54,61).

What are the key properties of methyl N-[1-[2-[6-[6-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-f]indol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[6-[6-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-f]indol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 845.02 g/mol, XLogP of 5.70, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[6-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-f]indol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70800125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).