4-hydroxy-N-[6-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]cyclohexane-1-carboxamide

C33H42N2O8 — CID 157093457

About 4-hydroxy-N-[6-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]cyclohexane-1-carboxamide

4-hydroxy-N-[6-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]cyclohexane-1-carboxamide (PubChem CID 157093457) has the molecular formula C33H42N2O8 and a molecular weight of 594.71 g/mol. Its IUPAC name is 4-hydroxy-N-[6-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-[6-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 157093457
• Molecular Formula: C33H42N2O8
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.29
• IUPAC Name: 4-hydroxy-N-[6-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(CC(CC(=O)C(C)NC(=O)C2CCC(O)CC2)C(=O)NC(Cc2ccc(O)cc2)C(=O)C2(C)CO2)cc1
• InChI: InChI=1S/C33H42N2O8/c1-20(34-31(40)23-8-12-26(37)13-9-23)29(38)18-24(16-21-6-14-27(42-3)15-7-21)32(41)35-28(30(39)33(2)19-43-33)17-22-4-10-25(36)11-5-22/h4-7,10-11,14-15,20,23-24,26,28,36-37H,8-9,12-13,16-19H2,1-3H3,(H,34,40)(H,35,41)
• InChIKey: CQVJCQAQBYVXAL-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 154.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[6-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-hydroxy-N-[6-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]cyclohexane-1-carboxamide (CID 157093457) is 4-hydroxy-N-[6-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-hydroxy-N-[6-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-hydroxy-N-[6-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]cyclohexane-1-carboxamide is COc1ccc(CC(CC(=O)C(C)NC(=O)C2CCC(O)CC2)C(=O)NC(Cc2ccc(O)cc2)C(=O)C2(C)CO2)cc1.

What is the InChIKey of 4-hydroxy-N-[6-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]cyclohexane-1-carboxamide?

The InChIKey is CQVJCQAQBYVXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O8/c1-20(34-31(40)23-8-12-26(37)13-9-23)29(38)18-24(16-21-6-14-27(42-3)15-7-21)32(41)35-28(30(39)33(2)19-43-33)17-22-4-10-25(36)11-5-22/h4-7,10-11,14-15,20,23-24,26,28,36-37H,8-9,12-13,16-19H2,1-3H3,(H,34,40)(H,35,41).

What are the key properties of 4-hydroxy-N-[6-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]cyclohexane-1-carboxamide?

4-hydroxy-N-[6-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 594.71 g/mol, XLogP of 2.66, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-[6-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 157093457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).