1-[(2R,3R)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide

C38H48N12O6 — CID 134441045

About 1-[(2R,3R)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide

1-[(2R,3R)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide (PubChem CID 134441045) has the molecular formula C38H48N12O6 and a molecular weight of 768.88 g/mol. Its IUPAC name is 1-[(2R,3R)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R,3R)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide
• PubChem CID: 134441045
• Molecular Formula: C38H48N12O6
• Molecular Weight: 768.88 g/mol
• Exact Mass: 768.38
• IUPAC Name: 1-[(2R,3R)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide
• SMILES: CCO[C@H](Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21)[C@@H](Cn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21)OCC
• InChI: InChI=1S/C38H48N12O6/c1-7-49-29(15-21(5)45-49)35(53)43-37-41-25-17-23(33(39)51)11-13-27(25)47(37)19-31(55-9-3)32(56-10-4)20-48-28-14-12-24(34(40)52)18-26(28)42-38(48)44-36(54)30-16-22(6)46-50(30)8-2/h11-18,31-32,35,53H,7-10,19-20H2,1-6H3,(H2,39,51)(H2,40,52)(H,41,43)(H,42,44,54)/t31-,32-,35?/m1/s1
• InChIKey: FUDPVKOJRWIEEW-CEVFFHDCSA-N
• XLogP: 3.50
• TPSA: 237.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.88
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,3R)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide (CID 134441045) is 1-[(2R,3R)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide.

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

The canonical SMILES for 1-[(2R,3R)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide is CCO[C@H](Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21)[C@@H](Cn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21)OCC.

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

The InChIKey is FUDPVKOJRWIEEW-CEVFFHDCSA-N. The full InChI is InChI=1S/C38H48N12O6/c1-7-49-29(15-21(5)45-49)35(53)43-37-41-25-17-23(33(39)51)11-13-27(25)47(37)19-31(55-9-3)32(56-10-4)20-48-28-14-12-24(34(40)52)18-26(28)42-38(48)44-36(54)30-16-22(6)46-50(30)8-2/h11-18,31-32,35,53H,7-10,19-20H2,1-6H3,(H2,39,51)(H2,40,52)(H,41,43)(H,42,44,54)/t31-,32-,35?/m1/s1.

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

1-[(2R,3R)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide has a molecular weight of 768.88 g/mol, XLogP of 3.50, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 134441045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).