N-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene

C27H48N4O6 — CID 144719331

About N-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene

N-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene (PubChem CID 144719331) has the molecular formula C27H48N4O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is N-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene.

Molecular Properties

• Compound Name: N-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene
• PubChem CID: 144719331
• Molecular Formula: C27H48N4O6
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.36
• IUPAC Name: N-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene
• SMILES: C=CC.CC.CC(NC(=O)CN1CCOCC1)C(=O)NCC(=O)NC(CC1CCCC1)C(=O)C1(C)CO1
• InChI: InChI=1S/C22H36N4O6.C3H6.C2H6/c1-15(24-19(28)13-26-7-9-31-10-8-26)21(30)23-12-18(27)25-17(11-16-5-3-4-6-16)20(29)22(2)14-32-22;1-3-2;1-2/h15-17H,3-14H2,1-2H3,(H,23,30)(H,24,28)(H,25,27);3H,1H2,2H3;1-2H3
• InChIKey: KSJVXRFJGVQXLU-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 129.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.70
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene?

The IUPAC name of N-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene (CID 144719331) is N-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene.

What is the SMILES notation for N-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene?

The canonical SMILES for N-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene is C=CC.CC.CC(NC(=O)CN1CCOCC1)C(=O)NCC(=O)NC(CC1CCCC1)C(=O)C1(C)CO1.

What is the InChIKey of N-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene?

The InChIKey is KSJVXRFJGVQXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O6.C3H6.C2H6/c1-15(24-19(28)13-26-7-9-31-10-8-26)21(30)23-12-18(27)25-17(11-16-5-3-4-6-16)20(29)22(2)14-32-22;1-3-2;1-2/h15-17H,3-14H2,1-2H3,(H,23,30)(H,24,28)(H,25,27);3H,1H2,2H3;1-2H3.

What are the key properties of N-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene?

N-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene has a molecular weight of 524.70 g/mol, XLogP of 1.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene is sourced from PubChem (CID 144719331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).