1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate

C34H42N8O5 — CID 53361096

About 1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate

1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate (PubChem CID 53361096) has the molecular formula C34H42N8O5 and a molecular weight of 642.76 g/mol. Its IUPAC name is 1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: 1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate
• PubChem CID: 53361096
• Molecular Formula: C34H42N8O5
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.33
• IUPAC Name: 1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate
• SMILES: CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(C)OC(=O)C(N)C(C)C)cc1)n2C)c1ccccn1
• InChI: InChI=1S/C34H42N8O5/c1-6-46-30(43)16-18-42(28-9-7-8-17-37-28)33(44)24-12-15-27-26(19-24)40-29(41(27)5)20-38-25-13-10-23(11-14-25)32(36)39-22(4)47-34(45)31(35)21(2)3/h7-15,17,19,21-22,31,38H,6,16,18,20,35H2,1-5H3,(H2,36,39)
• InChIKey: BVXONNQQCGFUAF-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 180.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate?

The IUPAC name of 1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate (CID 53361096) is 1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate.

What is the SMILES notation for 1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate?

The canonical SMILES for 1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(C)OC(=O)C(N)C(C)C)cc1)n2C)c1ccccn1.

What is the InChIKey of 1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate?

The InChIKey is BVXONNQQCGFUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O5/c1-6-46-30(43)16-18-42(28-9-7-8-17-37-28)33(44)24-12-15-27-26(19-24)40-29(41(27)5)20-38-25-13-10-23(11-14-25)32(36)39-22(4)47-34(45)31(35)21(2)3/h7-15,17,19,21-22,31,38H,6,16,18,20,35H2,1-5H3,(H2,36,39).

What are the key properties of 1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate?

1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate has a molecular weight of 642.76 g/mol, XLogP of 3.76, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 53361096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).