(2R,5S)-N-[(2S)-3-[4-(hydroxymethyl)phenyl]-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide

C33H43N3O8 — CID 158739410

About (2R,5S)-N-[(2S)-3-[4-(hydroxymethyl)phenyl]-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide

(2R,5S)-N-[(2S)-3-[4-(hydroxymethyl)phenyl]-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide (PubChem CID 158739410) has the molecular formula C33H43N3O8 and a molecular weight of 609.72 g/mol. Its IUPAC name is (2R,5S)-N-[(2S)-3-[4-(hydroxymethyl)phenyl]-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[(2S)-3-[4-(hydroxymethyl)phenyl]-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
• PubChem CID: 158739410
• Molecular Formula: C33H43N3O8
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.31
• IUPAC Name: (2R,5S)-N-[(2S)-3-[4-(hydroxymethyl)phenyl]-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
• SMILES: COc1ccc(C[C@H](CC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccc(CO)cc2)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C33H43N3O8/c1-22(34-30(39)19-36-12-14-43-15-13-36)29(38)18-26(16-23-8-10-27(42-3)11-9-23)32(41)35-28(31(40)33(2)21-44-33)17-24-4-6-25(20-37)7-5-24/h4-11,22,26,28,37H,12-21H2,1-3H3,(H,34,39)(H,35,41)/t22-,26+,28-,33+/m0/s1
• InChIKey: OKSYWAIWRGOEKC-KGGZCCIKSA-N
• XLogP: 1.23
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[(2S)-3-[4-(hydroxymethyl)phenyl]-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

The IUPAC name of (2R,5S)-N-[(2S)-3-[4-(hydroxymethyl)phenyl]-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide (CID 158739410) is (2R,5S)-N-[(2S)-3-[4-(hydroxymethyl)phenyl]-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide.

What is the SMILES notation for (2R,5S)-N-[(2S)-3-[4-(hydroxymethyl)phenyl]-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

The canonical SMILES for (2R,5S)-N-[(2S)-3-[4-(hydroxymethyl)phenyl]-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide is COc1ccc(C[C@H](CC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccc(CO)cc2)C(=O)[C@@]2(C)CO2)cc1.

What is the InChIKey of (2R,5S)-N-[(2S)-3-[4-(hydroxymethyl)phenyl]-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

The InChIKey is OKSYWAIWRGOEKC-KGGZCCIKSA-N. The full InChI is InChI=1S/C33H43N3O8/c1-22(34-30(39)19-36-12-14-43-15-13-36)29(38)18-26(16-23-8-10-27(42-3)11-9-23)32(41)35-28(31(40)33(2)21-44-33)17-24-4-6-25(20-37)7-5-24/h4-11,22,26,28,37H,12-21H2,1-3H3,(H,34,39)(H,35,41)/t22-,26+,28-,33+/m0/s1.

What are the key properties of (2R,5S)-N-[(2S)-3-[4-(hydroxymethyl)phenyl]-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

(2R,5S)-N-[(2S)-3-[4-(hydroxymethyl)phenyl]-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide has a molecular weight of 609.72 g/mol, XLogP of 1.23, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[(2S)-3-[4-(hydroxymethyl)phenyl]-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide is sourced from PubChem (CID 158739410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).