ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate

C36H38N4O5 — CID 10651325

IUPACethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C36H38N4O5/c1-2-45-34(43)26-9-8-10-27(18-26)37-35(44)38-31-32(41)39(22-36-19-23-15-24(20-36)17-25(16-23)21-36)29-13-6-7-14-30(29)40(33(31)42)28-11-4-3-5-12-28/h3-14,18,23-25,31H,2,15-17,19-22H2,1H3,(H2,37,38,44)
InChIKeyUVVBLIXCOWILDE-UHFFFAOYSA-N
MW606.72 g/mol
LogP6.28
Rot. Bonds7

About ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate

ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate (PubChem CID 10651325) has the molecular formula C36H38N4O5 and a molecular weight of 606.72 g/mol. Its IUPAC name is ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
PubChem CID10651325
Molecular FormulaC36H38N4O5
Molecular Weight606.72 g/mol
Exact Mass606.28
IUPAC Nameethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C36H38N4O5/c1-2-45-34(43)26-9-8-10-27(18-26)37-35(44)38-31-32(41)39(22-36-19-23-15-24(20-36)17-25(16-23)21-36)29-13-6-7-14-30(29)40(33(31)42)28-11-4-3-5-12-28/h3-14,18,23-25,31H,2,15-17,19-22H2,1H3,(H2,37,38,44)
InChIKeyUVVBLIXCOWILDE-UHFFFAOYSA-N
XLogP6.28
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate 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

GI-181771X
CID 51353551
Z-360
CID 9872609
2-Morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
CID 10604664
3-[[1-(1-Adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 10698427
1-[1-(1-Adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(hydroxymethyl)phenyl]urea
CID 44346225
1-[1-(1-Adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-formylphenyl)urea
CID 44346296
Methyl 3-{[(2-{1-[(3,5-dimethylanilino)carbonyl]-3-oxo-2-piperazinyl}acetyl)amino]methyl}benzoate
CID 2814472
3-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 9960432
Methyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate
CID 69028630
Methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate
CID 69029375
calcium bis((R)-(-)-3-(3-(5-cyclohexyl-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo(b)(1,4)diazepin-3-yl)ureido)benzoate)
CID 10170574
(R)-2-{3-[3-(4-Benzoylphenyl)ureido]-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydrobenzo[b][1,4]diazepin-1-yl}-N-(4-methoxyphenyl)-N-methylacetamide
CID 11505691

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate (CID 10651325) is ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1.
What is the InChIKey of ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate?
The InChIKey is UVVBLIXCOWILDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O5/c1-2-45-34(43)26-9-8-10-27(18-26)37-35(44)38-31-32(41)39(22-36-19-23-15-24(20-36)17-25(16-23)21-36)29-13-6-7-14-30(29)40(33(31)42)28-11-4-3-5-12-28/h3-14,18,23-25,31H,2,15-17,19-22H2,1H3,(H2,37,38,44).
What are the key properties of ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate?
ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate has a molecular weight of 606.72 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 10651325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).