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

C28H24N2O6 — CID 53231151

IUPACN-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-hydroxy-3-methyl-4-oxochromene-2-carboxamide
SMILESCc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)oc2cc(O)ccc2c1=O
InChIInChI=1S/C28H24N2O6/c1-17-24(32)21-13-12-20(31)15-23(21)36-26(17)28(35)30-22(14-18-8-4-2-5-9-18)25(33)27(34)29-16-19-10-6-3-7-11-19/h2-13,15,22,31H,14,16H2,1H3,(H,29,34)(H,30,35)/t22-/m0/s1
InChIKeyDLSNZTOMRTVUFX-QFIPXVFZSA-N
MW484.51 g/mol
LogP3.03
Rot. Bonds8

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

N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-hydroxy-3-methyl-4-oxochromene-2-carboxamide (PubChem CID 53231151) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-hydroxy-3-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-hydroxy-3-methyl-4-oxochromene-2-carboxamide
PubChem CID53231151
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC NameN-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-hydroxy-3-methyl-4-oxochromene-2-carboxamide
SMILESCc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)oc2cc(O)ccc2c1=O
InChIInChI=1S/C28H24N2O6/c1-17-24(32)21-13-12-20(31)15-23(21)36-26(17)28(35)30-22(14-18-8-4-2-5-9-18)25(33)27(34)29-16-19-10-6-3-7-11-19/h2-13,15,22,31H,14,16H2,1H3,(H,29,34)(H,30,35)/t22-/m0/s1
InChIKeyDLSNZTOMRTVUFX-QFIPXVFZSA-N
XLogP3.03
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-methoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2904556
2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8016382
7-hydroxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 52952992
N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxamide
CID 52953032
6-hydroxy-7-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 52953033
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231055
N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231056
6,7-dimethoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 53231057
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231058
N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231148
7-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 53231149
N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6-hydroxy-7-methoxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231150

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-hydroxy-3-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-hydroxy-3-methyl-4-oxochromene-2-carboxamide (CID 53231151) is N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-hydroxy-3-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-hydroxy-3-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-hydroxy-3-methyl-4-oxochromene-2-carboxamide is Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)oc2cc(O)ccc2c1=O.
What is the InChIKey of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-hydroxy-3-methyl-4-oxochromene-2-carboxamide?
The InChIKey is DLSNZTOMRTVUFX-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-17-24(32)21-13-12-20(31)15-23(21)36-26(17)28(35)30-22(14-18-8-4-2-5-9-18)25(33)27(34)29-16-19-10-6-3-7-11-19/h2-13,15,22,31H,14,16H2,1H3,(H,29,34)(H,30,35)/t22-/m0/s1.
What are the key properties of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-hydroxy-3-methyl-4-oxochromene-2-carboxamide?
N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-hydroxy-3-methyl-4-oxochromene-2-carboxamide has a molecular weight of 484.51 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-hydroxy-3-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 53231151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).