4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide

C29H41N5O7 — CID 123968020

About 4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide

4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide (PubChem CID 123968020) has the molecular formula C29H41N5O7 and a molecular weight of 571.68 g/mol. Its IUPAC name is 4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide
• PubChem CID: 123968020
• Molecular Formula: C29H41N5O7
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.30
• IUPAC Name: 4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide
• SMILES: CC1(C(=O)C(CC2CCCC2)NC(=O)C(Cc2ccc(C(N)=O)cc2)NC(=O)CNC(=O)CN2CCOCC2)CO1
• InChI: InChI=1S/C29H41N5O7/c1-29(18-41-29)26(37)22(14-19-4-2-3-5-19)33-28(39)23(15-20-6-8-21(9-7-20)27(30)38)32-24(35)16-31-25(36)17-34-10-12-40-13-11-34/h6-9,19,22-23H,2-5,10-18H2,1H3,(H2,30,38)(H,31,36)(H,32,35)(H,33,39)
• InChIKey: DBZMDNJVQDLBAI-UHFFFAOYSA-N
• XLogP: -0.32
• TPSA: 172.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	4
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 4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide?

The IUPAC name of 4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide (CID 123968020) is 4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide.

What is the SMILES notation for 4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide?

The canonical SMILES for 4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide is CC1(C(=O)C(CC2CCCC2)NC(=O)C(Cc2ccc(C(N)=O)cc2)NC(=O)CNC(=O)CN2CCOCC2)CO1.

What is the InChIKey of 4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide?

The InChIKey is DBZMDNJVQDLBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O7/c1-29(18-41-29)26(37)22(14-19-4-2-3-5-19)33-28(39)23(15-20-6-8-21(9-7-20)27(30)38)32-24(35)16-31-25(36)17-34-10-12-40-13-11-34/h6-9,19,22-23H,2-5,10-18H2,1H3,(H2,30,38)(H,31,36)(H,32,35)(H,33,39).

What are the key properties of 4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide?

4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide has a molecular weight of 571.68 g/mol, XLogP of -0.32, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 123968020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).