N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide

C27H39N5O6 — CID 123713003

About N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide

N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide (PubChem CID 123713003) has the molecular formula C27H39N5O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide
• PubChem CID: 123713003
• Molecular Formula: C27H39N5O6
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.29
• IUPAC Name: N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide
• SMILES: C=CCNCC(NC(=O)C(C)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1
• InChI: InChI=1S/C27H39N5O6/c1-4-10-28-16-22(31-25(35)19(2)29-23(33)17-32-11-13-37-14-12-32)26(36)30-21(24(34)27(3)18-38-27)15-20-8-6-5-7-9-20/h4-9,19,21-22,28H,1,10-18H2,2-3H3,(H,29,33)(H,30,36)(H,31,35)
• InChIKey: XJKCVCJAWVSAIJ-UHFFFAOYSA-N
• XLogP: -0.83
• TPSA: 141.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide?

The IUPAC name of N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide (CID 123713003) is N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide.

What is the SMILES notation for N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide?

The canonical SMILES for N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide is C=CCNCC(NC(=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-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide?

The InChIKey is XJKCVCJAWVSAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O6/c1-4-10-28-16-22(31-25(35)19(2)29-23(33)17-32-11-13-37-14-12-32)26(36)30-21(24(34)27(3)18-38-27)15-20-8-6-5-7-9-20/h4-9,19,21-22,28H,1,10-18H2,2-3H3,(H,29,33)(H,30,36)(H,31,35).

What are the key properties of N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide?

N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide has a molecular weight of 529.64 g/mol, XLogP of -0.83, 15 rotatable bonds, 4 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-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide is sourced from PubChem (CID 123713003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).