N-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide

C32H48N4O6 — CID 130394650

About N-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide

N-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide (PubChem CID 130394650) has the molecular formula C32H48N4O6 and a molecular weight of 584.76 g/mol. Its IUPAC name is N-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide
• PubChem CID: 130394650
• Molecular Formula: C32H48N4O6
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.36
• IUPAC Name: N-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide
• SMILES: CCCN(CCC)CC(=O)NC(C)C(=O)NC(Cc1ccc(OC)cc1)C(=O)NC(CC1=CCCC1)C(=O)C1(C)CO1
• InChI: InChI=1S/C32H48N4O6/c1-6-16-36(17-7-2)20-28(37)33-22(3)30(39)35-27(19-24-12-14-25(41-5)15-13-24)31(40)34-26(18-23-10-8-9-11-23)29(38)32(4)21-42-32/h10,12-15,22,26-27H,6-9,11,16-21H2,1-5H3,(H,33,37)(H,34,40)(H,35,39)
• InChIKey: YGIKZDKRNVLKAH-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 129.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	2.69
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-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide?

The IUPAC name of N-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide (CID 130394650) is N-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide.

What is the SMILES notation for N-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide?

The canonical SMILES for N-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide is CCCN(CCC)CC(=O)NC(C)C(=O)NC(Cc1ccc(OC)cc1)C(=O)NC(CC1=CCCC1)C(=O)C1(C)CO1.

What is the InChIKey of N-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide?

The InChIKey is YGIKZDKRNVLKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O6/c1-6-16-36(17-7-2)20-28(37)33-22(3)30(39)35-27(19-24-12-14-25(41-5)15-13-24)31(40)34-26(18-23-10-8-9-11-23)29(38)32(4)21-42-32/h10,12-15,22,26-27H,6-9,11,16-21H2,1-5H3,(H,33,37)(H,34,40)(H,35,39).

What are the key properties of N-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide?

N-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide has a molecular weight of 584.76 g/mol, XLogP of 2.69, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 130394650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).