methyl 4-[6-(2-aminoacetyl)-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazol-4-yl]oxybutanoate

C39H46N14O7 — CID 176944454

About methyl 4-[6-(2-aminoacetyl)-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazol-4-yl]oxybutanoate

methyl 4-[6-(2-aminoacetyl)-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazol-4-yl]oxybutanoate (PubChem CID 176944454) has the molecular formula C39H46N14O7 and a molecular weight of 822.89 g/mol. Its IUPAC name is methyl 4-[6-(2-aminoacetyl)-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazol-4-yl]oxybutanoate.

Molecular Properties

• Compound Name: methyl 4-[6-(2-aminoacetyl)-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazol-4-yl]oxybutanoate
• PubChem CID: 176944454
• Molecular Formula: C39H46N14O7
• Molecular Weight: 822.89 g/mol
• Exact Mass: 822.37
• IUPAC Name: methyl 4-[6-(2-aminoacetyl)-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazol-4-yl]oxybutanoate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(=O)CN)cc(OCCCC(=O)OC)c21
• InChI: InChI=1S/C39H46N14O7/c1-6-52-27(15-21(3)48-52)36(57)46-39-45-26-17-24(34(42)56)20-43-35(26)51(39)13-9-8-12-50-32-25(44-38(50)47-37(58)33-31(41)22(4)49-53(33)7-2)16-23(28(54)19-40)18-29(32)60-14-10-11-30(55)59-5/h8-9,15-18,20H,6-7,10-14,19,40-41H2,1-5H3,(H2,42,56)(H,44,47,58)(H,45,46,57)/b9-8+
• InChIKey: HUQLLGMXUQTPSG-CMDGGOBGSA-N
• XLogP: 2.75
• TPSA: 290.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.89
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 methyl 4-[6-(2-aminoacetyl)-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazol-4-yl]oxybutanoate?

The IUPAC name of methyl 4-[6-(2-aminoacetyl)-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazol-4-yl]oxybutanoate (CID 176944454) is methyl 4-[6-(2-aminoacetyl)-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazol-4-yl]oxybutanoate.

What is the SMILES notation for methyl 4-[6-(2-aminoacetyl)-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazol-4-yl]oxybutanoate?

The canonical SMILES for methyl 4-[6-(2-aminoacetyl)-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazol-4-yl]oxybutanoate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(=O)CN)cc(OCCCC(=O)OC)c21.

What is the InChIKey of methyl 4-[6-(2-aminoacetyl)-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazol-4-yl]oxybutanoate?

The InChIKey is HUQLLGMXUQTPSG-CMDGGOBGSA-N. The full InChI is InChI=1S/C39H46N14O7/c1-6-52-27(15-21(3)48-52)36(57)46-39-45-26-17-24(34(42)56)20-43-35(26)51(39)13-9-8-12-50-32-25(44-38(50)47-37(58)33-31(41)22(4)49-53(33)7-2)16-23(28(54)19-40)18-29(32)60-14-10-11-30(55)59-5/h8-9,15-18,20H,6-7,10-14,19,40-41H2,1-5H3,(H2,42,56)(H,44,47,58)(H,45,46,57)/b9-8+.

What are the key properties of methyl 4-[6-(2-aminoacetyl)-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazol-4-yl]oxybutanoate?

methyl 4-[6-(2-aminoacetyl)-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazol-4-yl]oxybutanoate has a molecular weight of 822.89 g/mol, XLogP of 2.75, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-(2-aminoacetyl)-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazol-4-yl]oxybutanoate is sourced from PubChem (CID 176944454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).