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

C32H32N2O8 — CID 53231057

IUPAC6,7-dimethoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2oc3cc(OC)c(OC)cc3c(=O)c2C)cc1
InChIInChI=1S/C32H32N2O8/c1-19-28(35)23-17-26(40-3)27(41-4)18-25(23)42-30(19)32(38)34-24(16-21-8-6-5-7-9-21)29(36)31(37)33-15-14-20-10-12-22(39-2)13-11-20/h5-13,17-18,24H,14-16H2,1-4H3,(H,33,37)(H,34,38)/t24-/m0/s1
InChIKeyBWVQXGXJJLUJTK-DEOSSOPVSA-N
MW572.61 g/mol
LogP3.40
Rot. Bonds12

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

6,7-dimethoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide (PubChem CID 53231057) has the molecular formula C32H32N2O8 and a molecular weight of 572.61 g/mol. Its IUPAC name is 6,7-dimethoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
PubChem CID53231057
Molecular FormulaC32H32N2O8
Molecular Weight572.61 g/mol
Exact Mass572.22
IUPAC Name6,7-dimethoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2oc3cc(OC)c(OC)cc3c(=O)c2C)cc1
InChIInChI=1S/C32H32N2O8/c1-19-28(35)23-17-26(40-3)27(41-4)18-25(23)42-30(19)32(38)34-24(16-21-8-6-5-7-9-21)29(36)31(37)33-15-14-20-10-12-22(39-2)13-11-20/h5-13,17-18,24H,14-16H2,1-4H3,(H,33,37)(H,34,38)/t24-/m0/s1
InChIKeyBWVQXGXJJLUJTK-DEOSSOPVSA-N
XLogP3.40
TPSA133.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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
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
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
SH-11037
CID 117704159
[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 122178628

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of 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) is 6,7-dimethoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for 6,7-dimethoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide is COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2oc3cc(OC)c(OC)cc3c(=O)c2C)cc1.
What is the InChIKey of 6,7-dimethoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide?
The InChIKey is BWVQXGXJJLUJTK-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H32N2O8/c1-19-28(35)23-17-26(40-3)27(41-4)18-25(23)42-30(19)32(38)34-24(16-21-8-6-5-7-9-21)29(36)31(37)33-15-14-20-10-12-22(39-2)13-11-20/h5-13,17-18,24H,14-16H2,1-4H3,(H,33,37)(H,34,38)/t24-/m0/s1.
What are the key properties of 6,7-dimethoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide?
6,7-dimethoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide has a molecular weight of 572.61 g/mol, XLogP of 3.40, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 53231057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).