N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

C40H47N11O7 — CID 178131469

About N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 178131469) has the molecular formula C40H47N11O7 and a molecular weight of 793.89 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 178131469
• Molecular Formula: C40H47N11O7
• Molecular Weight: 793.89 g/mol
• Exact Mass: 793.37
• IUPAC Name: N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: CCc1nc(C)oc1C(=O)Nc1nc2cc(C)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
• InChI: InChI=1S/C40H47N11O7/c1-6-27-33(57-24(4)43-27)37(53)47-39-45-29-20-26(35(41)52)21-31(56-16-10-11-49-14-17-55-18-15-49)32(29)50(39)12-8-9-13-51-36-30(19-23(3)22-42-36)46-40(51)48-38(54)34-28(7-2)44-25(5)58-34/h8-9,19-22H,6-7,10-18H2,1-5H3,(H2,41,52)(H,45,47,53)(H,46,48,54)/b9-8+
• InChIKey: FTPPMZBVFWRDJC-CMDGGOBGSA-N
• XLogP: 4.77
• TPSA: 223.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.89
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 178131469) is N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)Nc1nc2cc(C)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.

What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The InChIKey is FTPPMZBVFWRDJC-CMDGGOBGSA-N. The full InChI is InChI=1S/C40H47N11O7/c1-6-27-33(57-24(4)43-27)37(53)47-39-45-29-20-26(35(41)52)21-31(56-16-10-11-49-14-17-55-18-15-49)32(29)50(39)12-8-9-13-51-36-30(19-23(3)22-42-36)46-40(51)48-38(54)34-28(7-2)44-25(5)58-34/h8-9,19-22H,6-7,10-18H2,1-5H3,(H2,41,52)(H,45,47,53)(H,46,48,54)/b9-8+.

What are the key properties of N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 793.89 g/mol, XLogP of 4.77, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 178131469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).