2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide

C26H26N4O3 — CID 10114275

IUPAC2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C(=O)C(N)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C26H26N4O3/c1-18(2)29(19-11-5-3-6-12-19)23(31)17-28-21-15-9-10-16-22(21)30(20-13-7-4-8-14-20)26(33)24(27)25(28)32/h3-16,18,24H,17,27H2,1-2H3
InChIKeySNGMAIJHCWVIEO-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.47
Rot. Bonds5

About 2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide

2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide (PubChem CID 10114275) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide
PubChem CID10114275
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C(=O)C(N)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C26H26N4O3/c1-18(2)29(19-11-5-3-6-12-19)23(31)17-28-21-15-9-10-16-22(21)30(20-13-7-4-8-14-20)26(33)24(27)25(28)32/h3-16,18,24H,17,27H2,1-2H3
InChIKeySNGMAIJHCWVIEO-UHFFFAOYSA-N
XLogP3.47
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide (CID 10114275) is 2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide is CC(C)N(C(=O)CN1C(=O)C(N)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1.
What is the InChIKey of 2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is SNGMAIJHCWVIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-18(2)29(19-11-5-3-6-12-19)23(31)17-28-21-15-9-10-16-22(21)30(20-13-7-4-8-14-20)26(33)24(27)25(28)32/h3-16,18,24H,17,27H2,1-2H3.
What are the key properties of 2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide?
2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 442.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 10114275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).