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

C29H26N2O6 — CID 53231148

IUPACN-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide
SMILESCOc1ccc2c(=O)c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(=O)NCc3ccccc3)oc2c1
InChIInChI=1S/C29H26N2O6/c1-18-25(32)22-14-13-21(36-2)16-24(22)37-27(18)29(35)31-23(15-19-9-5-3-6-10-19)26(33)28(34)30-17-20-11-7-4-8-12-20/h3-14,16,23H,15,17H2,1-2H3,(H,30,34)(H,31,35)/t23-/m0/s1
InChIKeyUHBVIMCHYWJQPR-QHCPKHFHSA-N
MW498.54 g/mol
LogP3.34
Rot. Bonds9

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

N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide (PubChem CID 53231148) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide
PubChem CID53231148
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC NameN-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide
SMILESCOc1ccc2c(=O)c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(=O)NCc3ccccc3)oc2c1
InChIInChI=1S/C29H26N2O6/c1-18-25(32)22-14-13-21(36-2)16-24(22)37-27(18)29(35)31-23(15-19-9-5-3-6-10-19)26(33)28(34)30-17-20-11-7-4-8-12-20/h3-14,16,23H,15,17H2,1-2H3,(H,30,34)(H,31,35)/t23-/m0/s1
InChIKeyUHBVIMCHYWJQPR-QHCPKHFHSA-N
XLogP3.34
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-{[methyl({3-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-methylcarbamate hydrochloride
CID 10553699
AdipoRon
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3-{[methyl({3-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-butylcarbamate hydrochloride
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3-{[methyl({3-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-heptylcarbamate hydrochloride
CID 10627292
3-[({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl}(propan-2-yl)amino)methyl]phenyl N-butylcarbamate
CID 10768189
2-methoxy-N-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]benzamide
CID 10342423
2-(2-benzoyl-5-methoxyphenoxy)-N-cyclopropylacetamide
CID 728861
2,4-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2902442
[2-Oxo-2-(1-phenylethylamino)ethyl] 4-oxochromene-2-carboxylate
CID 4086904
N-[(2-methoxyphenyl)methyl]-4-oxochromene-2-carboxamide
CID 4882049
2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8016382
N-(1-(3-fluoro-4-methoxybenzyl)piperidin-4-yl)-7-fluoro-4-oxo-4H-chromene-2-carboxamide
CID 11640515

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide (CID 53231148) is N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide is COc1ccc2c(=O)c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(=O)NCc3ccccc3)oc2c1.
What is the InChIKey of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide?
The InChIKey is UHBVIMCHYWJQPR-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-18-25(32)22-14-13-21(36-2)16-24(22)37-27(18)29(35)31-23(15-19-9-5-3-6-10-19)26(33)28(34)30-17-20-11-7-4-8-12-20/h3-14,16,23H,15,17H2,1-2H3,(H,30,34)(H,31,35)/t23-/m0/s1.
What are the key properties of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide?
N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 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-methoxy-3-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 53231148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).