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

C30H28N2O7 — CID 52952992

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

7-hydroxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide (PubChem CID 52952992) has the molecular formula C30H28N2O7 and a molecular weight of 528.56 g/mol. Its IUPAC name is 7-hydroxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: 7-hydroxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
• PubChem CID: 52952992
• Molecular Formula: C30H28N2O7
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.19
• IUPAC Name: 7-hydroxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
• SMILES: COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2oc3cc(O)ccc3c(=O)c2C)cc1
• InChI: InChI=1S/C30H28N2O7/c1-18-26(34)23-13-10-21(33)17-25(23)39-28(18)30(37)32-24(16-20-6-4-3-5-7-20)27(35)29(36)31-15-14-19-8-11-22(38-2)12-9-19/h3-13,17,24,33H,14-16H2,1-2H3,(H,31,36)(H,32,37)/t24-/m0/s1
• InChIKey: AWMRMUHOQDZIOT-DEOSSOPVSA-N
• XLogP: 3.08
• TPSA: 134.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide?

The IUPAC name of 7-hydroxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide (CID 52952992) is 7-hydroxy-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 7-hydroxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide?

The canonical SMILES for 7-hydroxy-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(O)ccc3c(=O)c2C)cc1.

What is the InChIKey of 7-hydroxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide?

The InChIKey is AWMRMUHOQDZIOT-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H28N2O7/c1-18-26(34)23-13-10-21(33)17-25(23)39-28(18)30(37)32-24(16-20-6-4-3-5-7-20)27(35)29(36)31-15-14-19-8-11-22(38-2)12-9-19/h3-13,17,24,33H,14-16H2,1-2H3,(H,31,36)(H,32,37)/t24-/m0/s1.

What are the key properties of 7-hydroxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide?

7-hydroxy-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 528.56 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-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 52952992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).