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

C28H24N2O7 — CID 52953032

IUPACN-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxamide
SMILESCc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)oc2cc(O)c(O)cc2c1=O
InChIInChI=1S/C28H24N2O7/c1-16-24(33)19-13-21(31)22(32)14-23(19)37-26(16)28(36)30-20(12-17-8-4-2-5-9-17)25(34)27(35)29-15-18-10-6-3-7-11-18/h2-11,13-14,20,31-32H,12,15H2,1H3,(H,29,35)(H,30,36)/t20-/m0/s1
InChIKeyJBIXSWNPJLRXFU-FQEVSTJZSA-N
MW500.51 g/mol
LogP2.74
Rot. Bonds8

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

N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxamide (PubChem CID 52953032) has the molecular formula C28H24N2O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxamide
PubChem CID52953032
Molecular FormulaC28H24N2O7
Molecular Weight500.51 g/mol
Exact Mass500.16
IUPAC NameN-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxamide
SMILESCc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)oc2cc(O)c(O)cc2c1=O
InChIInChI=1S/C28H24N2O7/c1-16-24(33)19-13-21(31)22(32)14-23(19)37-26(16)28(36)30-20(12-17-8-4-2-5-9-17)25(34)27(35)29-15-18-10-6-3-7-11-18/h2-11,13-14,20,31-32H,12,15H2,1H3,(H,29,35)(H,30,36)/t20-/m0/s1
InChIKeyJBIXSWNPJLRXFU-FQEVSTJZSA-N
XLogP2.74
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 52952992
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
N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-hydroxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231151
1-trans-[4-(2-Carboxymethoxy-6-hydroxybenzoyl)-3,5-dihydroxybenzoyloxy]-2-(4-hydroxybenzamido)cyclopentane
CID 5327993
(1S,2S)-2-[(4-hydroxybenzene)amido]cyclopentyl 3,5-dihydroxy-4-[2-hydroxy-6-(methoxycarbonyl)phenoxy]benzoate
CID 5328010

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxamide (CID 52953032) is N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dihydroxy-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-dihydroxy-3-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxamide is Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)oc2cc(O)c(O)cc2c1=O.
What is the InChIKey of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxamide?
The InChIKey is JBIXSWNPJLRXFU-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H24N2O7/c1-16-24(33)19-13-21(31)22(32)14-23(19)37-26(16)28(36)30-20(12-17-8-4-2-5-9-17)25(34)27(35)29-15-18-10-6-3-7-11-18/h2-11,13-14,20,31-32H,12,15H2,1H3,(H,29,35)(H,30,36)/t20-/m0/s1.
What are the key properties of N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxamide?
N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxamide has a molecular weight of 500.51 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 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-dihydroxy-3-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 52953032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).