1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

C37H42N12O6 — CID 145380481

About 1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 145380481) has the molecular formula C37H42N12O6 and a molecular weight of 750.82 g/mol. Its IUPAC name is 1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• PubChem CID: 145380481
• Molecular Formula: C37H42N12O6
• Molecular Weight: 750.82 g/mol
• Exact Mass: 750.34
• IUPAC Name: 1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CC1OC(C)(C)O[C@@H]1Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
• InChI: InChI=1S/C37H42N12O6/c1-7-48-27(13-19(3)44-48)33(52)42-35-40-23-15-21(31(38)50)9-11-25(23)46(35)17-29-30(55-37(5,6)54-29)18-47-26-12-10-22(32(39)51)16-24(26)41-36(47)43-34(53)28-14-20(4)45-49(28)8-2/h9-16,29-30H,7-8,17-18H2,1-6H3,(H2,38,50)(H2,39,51)(H,40,42,52)(H,41,43,53)/t29-,30?/m1/s1
• InChIKey: JYALVXQQLACJEP-IDCGIGBZSA-N
• XLogP: 3.36
• TPSA: 234.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.82
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The IUPAC name of 1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 145380481) is 1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The canonical SMILES for 1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CC1OC(C)(C)O[C@@H]1Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21.

What is the InChIKey of 1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The InChIKey is JYALVXQQLACJEP-IDCGIGBZSA-N. The full InChI is InChI=1S/C37H42N12O6/c1-7-48-27(13-19(3)44-48)33(52)42-35-40-23-15-21(31(38)50)9-11-25(23)46(35)17-29-30(55-37(5,6)54-29)18-47-26-12-10-22(32(39)51)16-24(26)41-36(47)43-34(53)28-14-20(4)45-49(28)8-2/h9-16,29-30H,7-8,17-18H2,1-6H3,(H2,38,50)(H2,39,51)(H,40,42,52)(H,41,43,53)/t29-,30?/m1/s1.

What are the key properties of 1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 750.82 g/mol, XLogP of 3.36, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 145380481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).