3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite

C32H39N10O8P — CID 166139102

About 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite

3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite (PubChem CID 166139102) has the molecular formula C32H39N10O8P and a molecular weight of 722.70 g/mol. Its IUPAC name is 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite.

Molecular Properties

• Compound Name: 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite
• PubChem CID: 166139102
• Molecular Formula: C32H39N10O8P
• Molecular Weight: 722.70 g/mol
• Exact Mass: 722.27
• IUPAC Name: 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(OCCCOP(O)O)c21
• InChI: InChI=1S/C32H39N10O8P/c1-5-42-23(13-18(2)39-42)30(45)38-32-37-21-14-19(28(33)43)16-24(48-4)26(21)41(32)10-7-6-9-40-27-22(36-31(40)35-3)15-20(29(34)44)17-25(27)49-11-8-12-50-51(46)47/h6-7,13-17,46-47H,5,8-12H2,1-4H3,(H2,33,43)(H2,34,44)(H,35,36)(H,37,38,45)/b7-6+
• InChIKey: KUGDTOUKDRLUOQ-VOTSOKGWSA-N
• XLogP: 2.66
• TPSA: 248.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.70
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite?

The IUPAC name of 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite (CID 166139102) is 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite.

What is the SMILES notation for 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite?

The canonical SMILES for 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(OCCCOP(O)O)c21.

What is the InChIKey of 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite?

The InChIKey is KUGDTOUKDRLUOQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C32H39N10O8P/c1-5-42-23(13-18(2)39-42)30(45)38-32-37-21-14-19(28(33)43)16-24(48-4)26(21)41(32)10-7-6-9-40-27-22(36-31(40)35-3)15-20(29(34)44)17-25(27)49-11-8-12-50-51(46)47/h6-7,13-17,46-47H,5,8-12H2,1-4H3,(H2,33,43)(H2,34,44)(H,35,36)(H,37,38,45)/b7-6+.

What are the key properties of 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite?

3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite has a molecular weight of 722.70 g/mol, XLogP of 2.66, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite is sourced from PubChem (CID 166139102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).