2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-3-[2-[2-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[3-(dimethylamino)propoxy]benzimidazol-1-yl]ethoxy]ethyl]imidazo[4,5-b]pyridine-6-carboxamide

C38H52N14O6 — CID 171447175

About 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-3-[2-[2-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[3-(dimethylamino)propoxy]benzimidazol-1-yl]ethoxy]ethyl]imidazo[4,5-b]pyridine-6-carboxamide

2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-3-[2-[2-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[3-(dimethylamino)propoxy]benzimidazol-1-yl]ethoxy]ethyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 171447175) has the molecular formula C38H52N14O6 and a molecular weight of 800.93 g/mol. Its IUPAC name is 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-3-[2-[2-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[3-(dimethylamino)propoxy]benzimidazol-1-yl]ethoxy]ethyl]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-3-[2-[2-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[3-(dimethylamino)propoxy]benzimidazol-1-yl]ethoxy]ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 171447175
• Molecular Formula: C38H52N14O6
• Molecular Weight: 800.93 g/mol
• Exact Mass: 800.42
• IUPAC Name: 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-3-[2-[2-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[3-(dimethylamino)propoxy]benzimidazol-1-yl]ethoxy]ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CC/N=C(\C=C(\C)N)C(=O)Nc1nc2cc(C(N)=O)cnc2n1CCOCCn1c(NC(=O)C(/C=C(/C)N)=N/CC)nc2cc(C(N)=O)cc(OCCCN(C)C)c21
• InChI: InChI=1S/C38H52N14O6/c1-7-43-28(16-22(3)39)35(55)48-37-46-26-18-24(32(41)53)20-30(58-13-9-10-50(5)6)31(26)51(37)11-14-57-15-12-52-34-27(19-25(21-45-34)33(42)54)47-38(52)49-36(56)29(44-8-2)17-23(4)40/h16-21H,7-15,39-40H2,1-6H3,(H2,41,53)(H2,42,54)(H,46,48,55)(H,47,49,56)/b22-16-,23-17-,43-28+,44-29+
• InChIKey: XAPFPVWKAIFJEP-QLRAUQHTSA-N
• XLogP: 1.55
• TPSA: 291.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.93
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-3-[2-[2-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[3-(dimethylamino)propoxy]benzimidazol-1-yl]ethoxy]ethyl]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-3-[2-[2-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[3-(dimethylamino)propoxy]benzimidazol-1-yl]ethoxy]ethyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 171447175) is 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-3-[2-[2-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[3-(dimethylamino)propoxy]benzimidazol-1-yl]ethoxy]ethyl]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-3-[2-[2-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[3-(dimethylamino)propoxy]benzimidazol-1-yl]ethoxy]ethyl]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-3-[2-[2-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[3-(dimethylamino)propoxy]benzimidazol-1-yl]ethoxy]ethyl]imidazo[4,5-b]pyridine-6-carboxamide is CC/N=C(\C=C(\C)N)C(=O)Nc1nc2cc(C(N)=O)cnc2n1CCOCCn1c(NC(=O)C(/C=C(/C)N)=N/CC)nc2cc(C(N)=O)cc(OCCCN(C)C)c21.

What is the InChIKey of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-3-[2-[2-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[3-(dimethylamino)propoxy]benzimidazol-1-yl]ethoxy]ethyl]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is XAPFPVWKAIFJEP-QLRAUQHTSA-N. The full InChI is InChI=1S/C38H52N14O6/c1-7-43-28(16-22(3)39)35(55)48-37-46-26-18-24(32(41)53)20-30(58-13-9-10-50(5)6)31(26)51(37)11-14-57-15-12-52-34-27(19-25(21-45-34)33(42)54)47-38(52)49-36(56)29(44-8-2)17-23(4)40/h16-21H,7-15,39-40H2,1-6H3,(H2,41,53)(H2,42,54)(H,46,48,55)(H,47,49,56)/b22-16-,23-17-,43-28+,44-29+.

What are the key properties of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-3-[2-[2-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[3-(dimethylamino)propoxy]benzimidazol-1-yl]ethoxy]ethyl]imidazo[4,5-b]pyridine-6-carboxamide?

2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-3-[2-[2-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[3-(dimethylamino)propoxy]benzimidazol-1-yl]ethoxy]ethyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 800.93 g/mol, XLogP of 1.55, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-3-[2-[2-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[3-(dimethylamino)propoxy]benzimidazol-1-yl]ethoxy]ethyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 171447175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).