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

C34H41N7O5 — CID 53361039

IUPAC1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 3-methylbutanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(C)OC(=O)CC(C)C)cc1)n2C)c1ccccn1
InChIInChI=1S/C34H41N7O5/c1-6-45-31(42)16-18-41(29-9-7-8-17-36-29)34(44)25-12-15-28-27(20-25)39-30(40(28)5)21-37-26-13-10-24(11-14-26)33(35)38-23(4)46-32(43)19-22(2)3/h7-15,17,20,22-23,37H,6,16,18-19,21H2,1-5H3,(H2,35,38)
InChIKeyCHHDQCXUCWMKRE-UHFFFAOYSA-N
MW627.75 g/mol
LogP4.82
Rot. Bonds14

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

1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 3-methylbutanoate (PubChem CID 53361039) has the molecular formula C34H41N7O5 and a molecular weight of 627.75 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 3-methylbutanoate.

Molecular Properties

Compound Name1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 3-methylbutanoate
PubChem CID53361039
Molecular FormulaC34H41N7O5
Molecular Weight627.75 g/mol
Exact Mass627.32
IUPAC Name1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 3-methylbutanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(C)OC(=O)CC(C)C)cc1)n2C)c1ccccn1
InChIInChI=1S/C34H41N7O5/c1-6-45-31(42)16-18-41(29-9-7-8-17-36-29)34(44)25-12-15-28-27(20-25)39-30(40(28)5)21-37-26-13-10-24(11-14-26)33(35)38-23(4)46-32(43)19-22(2)3/h7-15,17,20,22-23,37H,6,16,18-19,21H2,1-5H3,(H2,35,38)
InChIKeyCHHDQCXUCWMKRE-UHFFFAOYSA-N
XLogP4.82
TPSA154.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.75
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 53482301
ethyl 3-[[2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10031681
ethyl 3-[[2-[[4-(N'-acetylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 58510222
ethyl 3-[[2-[[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10347703
[(Z)-[amino-[4-[[5-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl 3-methylbutanoate
CID 53361036
ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 118883268
[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl pentanoate
CID 53361236
ethanol;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 45280064
ethyl 3-[[2-[(4-methanehydrazonoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 77174694
ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 89254323
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methane;1,4-xylene
CID 159314609

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 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 3-methylbutanoate (CID 53361039) is 1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 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 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 3-methylbutanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(C)OC(=O)CC(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 3-methylbutanoate?
The InChIKey is CHHDQCXUCWMKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O5/c1-6-45-31(42)16-18-41(29-9-7-8-17-36-29)34(44)25-12-15-28-27(20-25)39-30(40(28)5)21-37-26-13-10-24(11-14-26)33(35)38-23(4)46-32(43)19-22(2)3/h7-15,17,20,22-23,37H,6,16,18-19,21H2,1-5H3,(H2,35,38).
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 3-methylbutanoate?
1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 3-methylbutanoate has a molecular weight of 627.75 g/mol, XLogP of 4.82, 14 rotatable bonds, 2 hydrogen bond donors, and 10 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 3-methylbutanoate is sourced from PubChem (CID 53361039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).