phenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate

C33H30N4O5 — CID 10626735

IUPACphenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)N(C(=O)CN1C(=O)C(NC(=O)Oc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C33H30N4O5/c1-23(2)36(24-14-6-3-7-15-24)29(38)22-35-27-20-12-13-21-28(27)37(25-16-8-4-9-17-25)32(40)30(31(35)39)34-33(41)42-26-18-10-5-11-19-26/h3-21,23,30H,22H2,1-2H3,(H,34,41)
InChIKeyLXLMOQAAPKOFOG-UHFFFAOYSA-N
MW562.63 g/mol
LogP5.30
Rot. Bonds7

About phenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate

phenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 10626735) has the molecular formula C33H30N4O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is phenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
PubChem CID10626735
Molecular FormulaC33H30N4O5
Molecular Weight562.63 g/mol
Exact Mass562.22
IUPAC Namephenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)N(C(=O)CN1C(=O)C(NC(=O)Oc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C33H30N4O5/c1-23(2)36(24-14-6-3-7-15-24)29(38)22-35-27-20-12-13-21-28(27)37(25-16-8-4-9-17-25)32(40)30(31(35)39)34-33(41)42-26-18-10-5-11-19-26/h3-21,23,30H,22H2,1-2H3,(H,34,41)
InChIKeyLXLMOQAAPKOFOG-UHFFFAOYSA-N
XLogP5.30
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of phenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate (CID 10626735) is phenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for phenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for phenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate is CC(C)N(C(=O)CN1C(=O)C(NC(=O)Oc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1.
What is the InChIKey of phenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is LXLMOQAAPKOFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O5/c1-23(2)36(24-14-6-3-7-15-24)29(38)22-35-27-20-12-13-21-28(27)37(25-16-8-4-9-17-25)32(40)30(31(35)39)34-33(41)42-26-18-10-5-11-19-26/h3-21,23,30H,22H2,1-2H3,(H,34,41).
What are the key properties of phenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
phenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 562.63 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 10626735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).