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

C35H36N6O4 — CID 10348659

IUPACN-[4-(dimethylamino)phenyl]-2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(N(C)C)cc1
InChIInChI=1S/C35H36N6O4/c1-24(2)40(28-21-19-26(20-22-28)38(3)4)31(42)23-39-29-17-11-12-18-30(29)41(27-15-9-6-10-16-27)34(44)32(33(39)43)37-35(45)36-25-13-7-5-8-14-25/h5-22,24,32H,23H2,1-4H3,(H2,36,37,45)
InChIKeyGESRVUYUMYPJBC-UHFFFAOYSA-N
MW604.71 g/mol
LogP5.40
Rot. Bonds8

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

N-[4-(dimethylamino)phenyl]-2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide (PubChem CID 10348659) has the molecular formula C35H36N6O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide
PubChem CID10348659
Molecular FormulaC35H36N6O4
Molecular Weight604.71 g/mol
Exact Mass604.28
IUPAC NameN-[4-(dimethylamino)phenyl]-2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(N(C)C)cc1
InChIInChI=1S/C35H36N6O4/c1-24(2)40(28-21-19-26(20-22-28)38(3)4)31(42)23-39-29-17-11-12-18-30(29)41(27-15-9-6-10-16-27)34(44)32(33(39)43)37-35(45)36-25-13-7-5-8-14-25/h5-22,24,32H,23H2,1-4H3,(H2,36,37,45)
InChIKeyGESRVUYUMYPJBC-UHFFFAOYSA-N
XLogP5.40
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide (CID 10348659) is N-[4-(dimethylamino)phenyl]-2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide is CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(N(C)C)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is GESRVUYUMYPJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O4/c1-24(2)40(28-21-19-26(20-22-28)38(3)4)31(42)23-39-29-17-11-12-18-30(29)41(27-15-9-6-10-16-27)34(44)32(33(39)43)37-35(45)36-25-13-7-5-8-14-25/h5-22,24,32H,23H2,1-4H3,(H2,36,37,45).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?
N-[4-(dimethylamino)phenyl]-2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 604.71 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 10348659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).