7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide

C39H44N12O6 — CID 131999962

About 7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide

7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide (PubChem CID 131999962) has the molecular formula C39H44N12O6 and a molecular weight of 776.86 g/mol. Its IUPAC name is 7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide
• PubChem CID: 131999962
• Molecular Formula: C39H44N12O6
• Molecular Weight: 776.86 g/mol
• Exact Mass: 776.35
• IUPAC Name: 7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide
• SMILES: C=CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOc3cc(C(N)=O)cc4nc(NC(=O)c5cc(C)nn5CC)n(CC=C)c34)c21
• InChI: InChI=1S/C39H44N12O6/c1-7-12-48-32-26(42-38(48)44-36(54)28-16-22(5)46-50(28)9-3)18-24(34(40)52)20-30(32)56-14-11-15-57-31-21-25(35(41)53)19-27-33(31)49(13-8-2)39(43-27)45-37(55)29-17-23(6)47-51(29)10-4/h7-8,16-21H,1-2,9-15H2,3-6H3,(H2,40,52)(H2,41,53)(H,42,44,54)(H,43,45,55)
• InChIKey: GXWTZBIBLJDOOE-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 234.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.86
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide?

The IUPAC name of 7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide (CID 131999962) is 7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide.

What is the SMILES notation for 7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide?

The canonical SMILES for 7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide is C=CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOc3cc(C(N)=O)cc4nc(NC(=O)c5cc(C)nn5CC)n(CC=C)c34)c21.

What is the InChIKey of 7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide?

The InChIKey is GXWTZBIBLJDOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N12O6/c1-7-12-48-32-26(42-38(48)44-36(54)28-16-22(5)46-50(28)9-3)18-24(34(40)52)20-30(32)56-14-11-15-57-31-21-25(35(41)53)19-27-33(31)49(13-8-2)39(43-27)45-37(55)29-17-23(6)47-51(29)10-4/h7-8,16-21H,1-2,9-15H2,3-6H3,(H2,40,52)(H2,41,53)(H,42,44,54)(H,43,45,55).

What are the key properties of 7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide?

7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide has a molecular weight of 776.86 g/mol, XLogP of 4.36, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide is sourced from PubChem (CID 131999962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).