methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate

C38H46N14O7 — CID 176944740

About methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate

methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate (PubChem CID 176944740) has the molecular formula C38H46N14O7 and a molecular weight of 810.88 g/mol. Its IUPAC name is methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate.

Molecular Properties

• Compound Name: methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate
• PubChem CID: 176944740
• Molecular Formula: C38H46N14O7
• Molecular Weight: 810.88 g/mol
• Exact Mass: 810.37
• IUPAC Name: methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate
• SMILES: CC/N=C(C(=O)Nc1nc2cc(C(N)=O)cc(OCCCC(=O)OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cnc21)/C(N)=C(/C)N
• InChI: InChI=1S/C38H46N14O7/c1-6-43-30(29(40)21(4)39)36(57)48-37-45-24-16-22(32(41)54)18-27(59-14-10-11-28(53)58-5)31(24)50(37)12-8-9-13-51-34-25(17-23(19-44-34)33(42)55)46-38(51)47-35(56)26-15-20(3)49-52(26)7-2/h8-9,15-19H,6-7,10-14,39-40H2,1-5H3,(H2,41,54)(H2,42,55)(H,45,48,57)(H,46,47,56)/b9-8+,29-21+,43-30-
• InChIKey: FBERYPIDXZMRPR-SWORAJNJSA-N
• XLogP: 1.89
• TPSA: 310.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.88
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate?

The IUPAC name of methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate (CID 176944740) is methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate.

What is the SMILES notation for methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate?

The canonical SMILES for methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate is CC/N=C(C(=O)Nc1nc2cc(C(N)=O)cc(OCCCC(=O)OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cnc21)/C(N)=C(/C)N.

What is the InChIKey of methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate?

The InChIKey is FBERYPIDXZMRPR-SWORAJNJSA-N. The full InChI is InChI=1S/C38H46N14O7/c1-6-43-30(29(40)21(4)39)36(57)48-37-45-24-16-22(32(41)54)18-27(59-14-10-11-28(53)58-5)31(24)50(37)12-8-9-13-51-34-25(17-23(19-44-34)33(42)55)46-38(51)47-35(56)26-15-20(3)49-52(26)7-2/h8-9,15-19H,6-7,10-14,39-40H2,1-5H3,(H2,41,54)(H2,42,55)(H,45,48,57)(H,46,47,56)/b9-8+,29-21+,43-30-.

What are the key properties of methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate?

methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate has a molecular weight of 810.88 g/mol, XLogP of 1.89, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate is sourced from PubChem (CID 176944740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).