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

C31H30N2O8 — CID 52953033

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

6-hydroxy-7-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide (PubChem CID 52953033) has the molecular formula C31H30N2O8 and a molecular weight of 558.59 g/mol. Its IUPAC name is 6-hydroxy-7-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: 6-hydroxy-7-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
• PubChem CID: 52953033
• Molecular Formula: C31H30N2O8
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.20
• IUPAC Name: 6-hydroxy-7-methoxy-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(OC)c(O)cc3c(=O)c2C)cc1
• InChI: InChI=1S/C31H30N2O8/c1-18-27(35)22-16-24(34)26(40-3)17-25(22)41-29(18)31(38)33-23(15-20-7-5-4-6-8-20)28(36)30(37)32-14-13-19-9-11-21(39-2)12-10-19/h4-12,16-17,23,34H,13-15H2,1-3H3,(H,32,37)(H,33,38)/t23-/m0/s1
• InChIKey: YKZXHTKBAFMUAX-QHCPKHFHSA-N
• XLogP: 3.09
• TPSA: 144.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-methoxy-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-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) is 6-hydroxy-7-methoxy-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-hydroxy-7-methoxy-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-hydroxy-7-methoxy-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(O)cc3c(=O)c2C)cc1.

What is the InChIKey of 6-hydroxy-7-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide?

The InChIKey is YKZXHTKBAFMUAX-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H30N2O8/c1-18-27(35)22-16-24(34)26(40-3)17-25(22)41-29(18)31(38)33-23(15-20-7-5-4-6-8-20)28(36)30(37)32-14-13-19-9-11-21(39-2)12-10-19/h4-12,16-17,23,34H,13-15H2,1-3H3,(H,32,37)(H,33,38)/t23-/m0/s1.

What are the key properties of 6-hydroxy-7-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide?

6-hydroxy-7-methoxy-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 558.59 g/mol, XLogP of 3.09, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-7-methoxy-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 52953033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).