N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylsulfanylethyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide

C27H39N3O6S — CID 159411019

About N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylsulfanylethyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide

N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylsulfanylethyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide (PubChem CID 159411019) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylsulfanylethyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide.

Molecular Properties

• Compound Name: N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylsulfanylethyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
• PubChem CID: 159411019
• Molecular Formula: C27H39N3O6S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.26
• IUPAC Name: N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylsulfanylethyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
• SMILES: CSCCC(CC(=O)C(C)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1
• InChI: InChI=1S/C27H39N3O6S/c1-19(28-24(32)17-30-10-12-35-13-11-30)23(31)16-21(9-14-37-3)26(34)29-22(25(33)27(2)18-36-27)15-20-7-5-4-6-8-20/h4-8,19,21-22H,9-18H2,1-3H3,(H,28,32)(H,29,34)
• InChIKey: LUJYYTQUORZBQQ-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 117.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
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 N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylsulfanylethyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

The IUPAC name of N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylsulfanylethyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide (CID 159411019) is N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylsulfanylethyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide.

What is the SMILES notation for N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylsulfanylethyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

The canonical SMILES for N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylsulfanylethyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide is CSCCC(CC(=O)C(C)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1.

What is the InChIKey of N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylsulfanylethyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

The InChIKey is LUJYYTQUORZBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-19(28-24(32)17-30-10-12-35-13-11-30)23(31)16-21(9-14-37-3)26(34)29-22(25(33)27(2)18-36-27)15-20-7-5-4-6-8-20/h4-8,19,21-22H,9-18H2,1-3H3,(H,28,32)(H,29,34).

What are the key properties of N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylsulfanylethyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylsulfanylethyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide has a molecular weight of 533.69 g/mol, XLogP of 1.24, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylsulfanylethyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide is sourced from PubChem (CID 159411019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).