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

C38H47N12O10P — CID 155224339

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-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-4-yl]oxypropyl dihydrogen phosphate

3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-4-yl]oxypropyl dihydrogen phosphate (PubChem CID 155224339) has the molecular formula C38H47N12O10P and a molecular weight of 862.84 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-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-4-yl]oxypropyl dihydrogen phosphate.

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-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-4-yl]oxypropyl dihydrogen phosphate
• PubChem CID: 155224339
• Molecular Formula: C38H47N12O10P
• Molecular Weight: 862.84 g/mol
• Exact Mass: 862.33
• 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-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-4-yl]oxypropyl dihydrogen phosphate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOP(=O)(O)O)c21
• InChI: InChI=1S/C38H47N12O10P/c1-6-49-27(15-21(3)45-49)35(53)43-37-41-25-17-23(33(39)51)19-29(58-5)31(25)47(37)11-8-9-12-48-32-26(42-38(48)44-36(54)28-16-22(4)46-50(28)7-2)18-24(34(40)52)20-30(32)59-13-10-14-60-61(55,56)57/h8-9,15-20,36,54H,6-7,10-14H2,1-5H3,(H2,39,51)(H2,40,52)(H,42,44)(H,41,43,53)(H2,55,56,57)/b9-8+
• InChIKey: VGSVITVYIDEGML-CMDGGOBGSA-N
• XLogP: 3.13
• TPSA: 304.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.84
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-4-yl]oxypropyl dihydrogen phosphate?

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-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-4-yl]oxypropyl dihydrogen phosphate (CID 155224339) 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-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-4-yl]oxypropyl dihydrogen phosphate.

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-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-4-yl]oxypropyl dihydrogen phosphate?

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-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-4-yl]oxypropyl dihydrogen phosphate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOP(=O)(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-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-4-yl]oxypropyl dihydrogen phosphate?

The InChIKey is VGSVITVYIDEGML-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H47N12O10P/c1-6-49-27(15-21(3)45-49)35(53)43-37-41-25-17-23(33(39)51)19-29(58-5)31(25)47(37)11-8-9-12-48-32-26(42-38(48)44-36(54)28-16-22(4)46-50(28)7-2)18-24(34(40)52)20-30(32)59-13-10-14-60-61(55,56)57/h8-9,15-20,36,54H,6-7,10-14H2,1-5H3,(H2,39,51)(H2,40,52)(H,42,44)(H,41,43,53)(H2,55,56,57)/b9-8+.

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-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-4-yl]oxypropyl dihydrogen phosphate?

3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-4-yl]oxypropyl dihydrogen phosphate has a molecular weight of 862.84 g/mol, XLogP of 3.13, 20 rotatable bonds, 7 hydrogen bond donors, and 17 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-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-4-yl]oxypropyl dihydrogen phosphate is sourced from PubChem (CID 155224339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).