2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide

C38H31N5O5 — CID 10077842

IUPAC2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)c3ccccc3)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C38H31N5O5/c1-41(29-18-7-3-8-19-29)33(44)25-42-31-22-11-12-23-32(31)43(30-20-9-4-10-21-30)37(47)34(36(42)46)40-38(48)39-28-17-13-16-27(24-28)35(45)26-14-5-2-6-15-26/h2-24,34H,25H2,1H3,(H2,39,40,48)
InChIKeyFVGZXOUTDQORMB-UHFFFAOYSA-N
MW637.70 g/mol
LogP5.78
Rot. Bonds8

About 2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide

2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide (PubChem CID 10077842) has the molecular formula C38H31N5O5 and a molecular weight of 637.70 g/mol. Its IUPAC name is 2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide
PubChem CID10077842
Molecular FormulaC38H31N5O5
Molecular Weight637.70 g/mol
Exact Mass637.23
IUPAC Name2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)c3ccccc3)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C38H31N5O5/c1-41(29-18-7-3-8-19-29)33(44)25-42-31-22-11-12-23-32(31)43(30-20-9-4-10-21-30)37(47)34(36(42)46)40-38(48)39-28-17-13-16-27(24-28)35(45)26-14-5-2-6-15-26/h2-24,34H,25H2,1H3,(H2,39,40,48)
InChIKeyFVGZXOUTDQORMB-UHFFFAOYSA-N
XLogP5.78
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.70
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

GI-181771X
CID 51353551
1-[1-(1-Adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-formylphenyl)urea
CID 44346296
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
1-[1-(1-Adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10792724
1-[2,4-Dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea
CID 11799257
2-[3-benzyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide
CID 10580108
2-[2,4-dioxo-5-phenyl-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]carbamoylamino]-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 44336486
2-{3-[3-(3-Benzoyl-phenyl)-ureido]-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl}-N-isopropyl-N-phenyl-acetamide
CID 44336583
2-[2,4-dioxo-5-phenyl-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]carbamoylamino]-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide
CID 44336585
N-(2-benzoyl-4-(3,3-diisopropylureido)phenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 46225948
(S)?N?[(S)-5-(2-Acetyl-benzoyl)-1-(2-methyl-naphthalen-1-ylmethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl]-2-methylamino-propionamide
CID 118076942
(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118077058

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide (CID 10077842) is 2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide is CN(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)c3ccccc3)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1.
What is the InChIKey of 2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide?
The InChIKey is FVGZXOUTDQORMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N5O5/c1-41(29-18-7-3-8-19-29)33(44)25-42-31-22-11-12-23-32(31)43(30-20-9-4-10-21-30)37(47)34(36(42)46)40-38(48)39-28-17-13-16-27(24-28)35(45)26-14-5-2-6-15-26/h2-24,34H,25H2,1H3,(H2,39,40,48).
What are the key properties of 2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide?
2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide has a molecular weight of 637.70 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 10077842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).