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

C30H33N5O4 — CID 10506322

IUPAC2-[2,4-dioxo-5-phenyl-3-(propan-2-ylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)NC1C(=O)N(CC(=O)N(c2ccccc2)C(C)C)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C30H33N5O4/c1-20(2)31-30(39)32-27-28(37)33(19-26(36)34(21(3)4)22-13-7-5-8-14-22)24-17-11-12-18-25(24)35(29(27)38)23-15-9-6-10-16-23/h5-18,20-21,27H,19H2,1-4H3,(H2,31,32,39)
InChIKeyJLADNGFFMBDVEK-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.22
Rot. Bonds7

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

2-[2,4-dioxo-5-phenyl-3-(propan-2-ylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 10506322) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-[2,4-dioxo-5-phenyl-3-(propan-2-ylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-5-phenyl-3-(propan-2-ylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID10506322
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Name2-[2,4-dioxo-5-phenyl-3-(propan-2-ylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)NC1C(=O)N(CC(=O)N(c2ccccc2)C(C)C)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C30H33N5O4/c1-20(2)31-30(39)32-27-28(37)33(19-26(36)34(21(3)4)22-13-7-5-8-14-22)24-17-11-12-18-25(24)35(29(27)38)23-15-9-6-10-16-23/h5-18,20-21,27H,19H2,1-4H3,(H2,31,32,39)
InChIKeyJLADNGFFMBDVEK-UHFFFAOYSA-N
XLogP4.22
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.22
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-(propan-2-ylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[2,4-dioxo-5-phenyl-3-(propan-2-ylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide (CID 10506322) is 2-[2,4-dioxo-5-phenyl-3-(propan-2-ylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2,4-dioxo-5-phenyl-3-(propan-2-ylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2,4-dioxo-5-phenyl-3-(propan-2-ylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide is CC(C)NC(=O)NC1C(=O)N(CC(=O)N(c2ccccc2)C(C)C)c2ccccc2N(c2ccccc2)C1=O.
What is the InChIKey of 2-[2,4-dioxo-5-phenyl-3-(propan-2-ylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is JLADNGFFMBDVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-20(2)31-30(39)32-27-28(37)33(19-26(36)34(21(3)4)22-13-7-5-8-14-22)24-17-11-12-18-25(24)35(29(27)38)23-15-9-6-10-16-23/h5-18,20-21,27H,19H2,1-4H3,(H2,31,32,39).
What are the key properties of 2-[2,4-dioxo-5-phenyl-3-(propan-2-ylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide?
2-[2,4-dioxo-5-phenyl-3-(propan-2-ylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 527.63 g/mol, XLogP of 4.22, 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-(propan-2-ylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 10506322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).