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

C41H38N4O4 — CID 10580108

IUPAC2-[3-benzyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide
SMILESCC(C)N(C(=O)CN1C(=O)C(CC(=O)Nc2ccccc2)(Cc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C41H38N4O4/c1-30(2)44(33-21-11-5-12-22-33)38(47)29-43-35-25-15-16-26-36(35)45(34-23-13-6-14-24-34)40(49)41(39(43)48,27-31-17-7-3-8-18-31)28-37(46)42-32-19-9-4-10-20-32/h3-26,30H,27-29H2,1-2H3,(H,42,46)
InChIKeyZFNUKDHMOFIRFA-UHFFFAOYSA-N
MW650.78 g/mol
LogP7.40
Rot. Bonds10

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

2-[3-benzyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide (PubChem CID 10580108) has the molecular formula C41H38N4O4 and a molecular weight of 650.78 g/mol. Its IUPAC name is 2-[3-benzyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-benzyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide
PubChem CID10580108
Molecular FormulaC41H38N4O4
Molecular Weight650.78 g/mol
Exact Mass650.29
IUPAC Name2-[3-benzyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide
SMILESCC(C)N(C(=O)CN1C(=O)C(CC(=O)Nc2ccccc2)(Cc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C41H38N4O4/c1-30(2)44(33-21-11-5-12-22-33)38(47)29-43-35-25-15-16-26-36(35)45(34-23-13-6-14-24-34)40(49)41(39(43)48,27-31-17-7-3-8-18-31)28-37(46)42-32-19-9-4-10-20-32/h3-26,30H,27-29H2,1-2H3,(H,42,46)
InChIKeyZFNUKDHMOFIRFA-UHFFFAOYSA-N
XLogP7.40
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 57.40
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-benzyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide?
The IUPAC name of 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) is 2-[3-benzyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-benzyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-benzyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide is CC(C)N(C(=O)CN1C(=O)C(CC(=O)Nc2ccccc2)(Cc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1.
What is the InChIKey of 2-[3-benzyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide?
The InChIKey is ZFNUKDHMOFIRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4O4/c1-30(2)44(33-21-11-5-12-22-33)38(47)29-43-35-25-15-16-26-36(35)45(34-23-13-6-14-24-34)40(49)41(39(43)48,27-31-17-7-3-8-18-31)28-37(46)42-32-19-9-4-10-20-32/h3-26,30H,27-29H2,1-2H3,(H,42,46).
What are the key properties of 2-[3-benzyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide?
2-[3-benzyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide has a molecular weight of 650.78 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 10580108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).