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

C32H37N7O5 — CID 53361036

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

[(Z)-[amino-[4-[[5-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl 3-methylbutanoate (PubChem CID 53361036) has the molecular formula C32H37N7O5 and a molecular weight of 599.69 g/mol. Its IUPAC name is [(Z)-[amino-[4-[[5-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl 3-methylbutanoate.

Molecular Properties

• Compound Name: [(Z)-[amino-[4-[[5-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl 3-methylbutanoate
• PubChem CID: 53361036
• Molecular Formula: C32H37N7O5
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.29
• IUPAC Name: [(Z)-[amino-[4-[[5-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl 3-methylbutanoate
• SMILES: COC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/COC(=O)CC(C)C)cc1)n2C)c1ccccn1
• InChI: InChI=1S/C32H37N7O5/c1-21(2)17-30(41)44-20-36-31(33)22-8-11-24(12-9-22)35-19-28-37-25-18-23(10-13-26(25)38(28)3)32(42)39(16-14-29(40)43-4)27-7-5-6-15-34-27/h5-13,15,18,21,35H,14,16-17,19-20H2,1-4H3,(H2,33,36)
• InChIKey: XFYBRJDIIBPQAL-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 154.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [(Z)-[amino-[4-[[5-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl 3-methylbutanoate (CID 53361036) is [(Z)-[amino-[4-[[5-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl 3-methylbutanoate.

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

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

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

The InChIKey is XFYBRJDIIBPQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O5/c1-21(2)17-30(41)44-20-36-31(33)22-8-11-24(12-9-22)35-19-28-37-25-18-23(10-13-26(25)38(28)3)32(42)39(16-14-29(40)43-4)27-7-5-6-15-34-27/h5-13,15,18,21,35H,14,16-17,19-20H2,1-4H3,(H2,33,36).

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

[(Z)-[amino-[4-[[5-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl 3-methylbutanoate has a molecular weight of 599.69 g/mol, XLogP of 4.04, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-[4-[[5-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl 3-methylbutanoate is sourced from PubChem (CID 53361036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).