(2R)-N-[(2S,5R)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-5-(3-methylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide

C33H42N2O7 — CID 158739409

About (2R)-N-[(2S,5R)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-5-(3-methylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide

(2R)-N-[(2S,5R)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-5-(3-methylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide (PubChem CID 158739409) has the molecular formula C33H42N2O7 and a molecular weight of 578.71 g/mol. Its IUPAC name is (2R)-N-[(2S,5R)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-5-(3-methylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,5R)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-5-(3-methylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide
• PubChem CID: 158739409
• Molecular Formula: C33H42N2O7
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.30
• IUPAC Name: (2R)-N-[(2S,5R)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-5-(3-methylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide
• SMILES: COc1ccc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)C[C@@H](C(=O)[C@@]2(C)CO2)c2cccc(C)c2)cc1
• InChI: InChI=1S/C33H42N2O7/c1-22-6-5-7-25(16-22)28(31(38)33(3)21-42-33)19-30(37)29(18-24-8-10-27(40-4)11-9-24)34-32(39)23(2)17-26(36)20-35-12-14-41-15-13-35/h5-11,16,23,28-29H,12-15,17-21H2,1-4H3,(H,34,39)/t23-,28-,29+,33-/m1/s1
• InChIKey: HXQSENKVHASPJX-BLTHYXLZSA-N
• XLogP: 3.06
• TPSA: 114.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
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 (2R)-N-[(2S,5R)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-5-(3-methylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

The IUPAC name of (2R)-N-[(2S,5R)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-5-(3-methylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide (CID 158739409) is (2R)-N-[(2S,5R)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-5-(3-methylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide.

What is the SMILES notation for (2R)-N-[(2S,5R)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-5-(3-methylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

The canonical SMILES for (2R)-N-[(2S,5R)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-5-(3-methylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide is COc1ccc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)C[C@@H](C(=O)[C@@]2(C)CO2)c2cccc(C)c2)cc1.

What is the InChIKey of (2R)-N-[(2S,5R)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-5-(3-methylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

The InChIKey is HXQSENKVHASPJX-BLTHYXLZSA-N. The full InChI is InChI=1S/C33H42N2O7/c1-22-6-5-7-25(16-22)28(31(38)33(3)21-42-33)19-30(37)29(18-24-8-10-27(40-4)11-9-24)34-32(39)23(2)17-26(36)20-35-12-14-41-15-13-35/h5-11,16,23,28-29H,12-15,17-21H2,1-4H3,(H,34,39)/t23-,28-,29+,33-/m1/s1.

What are the key properties of (2R)-N-[(2S,5R)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-5-(3-methylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

(2R)-N-[(2S,5R)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-5-(3-methylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide has a molecular weight of 578.71 g/mol, XLogP of 3.06, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,5R)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-5-(3-methylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide is sourced from PubChem (CID 158739409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).