2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide

C32H29N5O4 — CID 10530646

IUPAC2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide
SMILESCCN(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C32H29N5O4/c1-2-35(24-16-8-4-9-17-24)28(38)22-36-26-20-12-13-21-27(26)37(25-18-10-5-11-19-25)31(40)29(30(36)39)34-32(41)33-23-14-6-3-7-15-23/h3-21,29H,2,22H2,1H3,(H2,33,34,41)
InChIKeyWRDIHBDCUJIVMO-UHFFFAOYSA-N
MW547.62 g/mol
LogP4.94
Rot. Bonds7

About 2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide

2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide (PubChem CID 10530646) has the molecular formula C32H29N5O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is 2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide
PubChem CID10530646
Molecular FormulaC32H29N5O4
Molecular Weight547.62 g/mol
Exact Mass547.22
IUPAC Name2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide
SMILESCCN(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C32H29N5O4/c1-2-35(24-16-8-4-9-17-24)28(38)22-36-26-20-12-13-21-27(26)37(25-18-10-5-11-19-25)31(40)29(30(36)39)34-32(41)33-23-14-6-3-7-15-23/h3-21,29H,2,22H2,1H3,(H2,33,34,41)
InChIKeyWRDIHBDCUJIVMO-UHFFFAOYSA-N
XLogP4.94
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.94
H-Bond Donors ≤ 52
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-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide?
The IUPAC name of 2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide (CID 10530646) is 2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide.
What is the SMILES notation for 2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide?
The canonical SMILES for 2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide is CCN(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1.
What is the InChIKey of 2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide?
The InChIKey is WRDIHBDCUJIVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4/c1-2-35(24-16-8-4-9-17-24)28(38)22-36-26-20-12-13-21-27(26)37(25-18-10-5-11-19-25)31(40)29(30(36)39)34-32(41)33-23-14-6-3-7-15-23/h3-21,29H,2,22H2,1H3,(H2,33,34,41).
What are the key properties of 2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide?
2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide has a molecular weight of 547.62 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide is sourced from PubChem (CID 10530646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).