N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide

C30H28N2O7 — CID 53231056

IUPACN-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide
SMILESCOc1cc2oc(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(=O)NCc3ccccc3)c(C)c(=O)c2cc1OC
InChIInChI=1S/C30H28N2O7/c1-18-26(33)21-15-24(37-2)25(38-3)16-23(21)39-28(18)30(36)32-22(14-19-10-6-4-7-11-19)27(34)29(35)31-17-20-12-8-5-9-13-20/h4-13,15-16,22H,14,17H2,1-3H3,(H,31,35)(H,32,36)/t22-/m0/s1
InChIKeyGLQBGDOLEJUQPS-QFIPXVFZSA-N
MW528.56 g/mol
LogP3.35
Rot. Bonds10

About N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide

N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide (PubChem CID 53231056) has the molecular formula C30H28N2O7 and a molecular weight of 528.56 g/mol. Its IUPAC name is N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide
PubChem CID53231056
Molecular FormulaC30H28N2O7
Molecular Weight528.56 g/mol
Exact Mass528.19
IUPAC NameN-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide
SMILESCOc1cc2oc(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(=O)NCc3ccccc3)c(C)c(=O)c2cc1OC
InChIInChI=1S/C30H28N2O7/c1-18-26(33)21-15-24(37-2)25(38-3)16-23(21)39-28(18)30(36)32-22(14-19-10-6-4-7-11-19)27(34)29(35)31-17-20-12-8-5-9-13-20/h4-13,15-16,22H,14,17H2,1-3H3,(H,31,35)(H,32,36)/t22-/m0/s1
InChIKeyGLQBGDOLEJUQPS-QFIPXVFZSA-N
XLogP3.35
TPSA123.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide (CID 53231056) is N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide is COc1cc2oc(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(=O)NCc3ccccc3)c(C)c(=O)c2cc1OC.
What is the InChIKey of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide?
The InChIKey is GLQBGDOLEJUQPS-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H28N2O7/c1-18-26(33)21-15-24(37-2)25(38-3)16-23(21)39-28(18)30(36)32-22(14-19-10-6-4-7-11-19)27(34)29(35)31-17-20-12-8-5-9-13-20/h4-13,15-16,22H,14,17H2,1-3H3,(H,31,35)(H,32,36)/t22-/m0/s1.
What are the key properties of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide?
N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 53231056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).