N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-sulfamoylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide

C29H42N4O8S — CID 86297917

About N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-sulfamoylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide

N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-sulfamoylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide (PubChem CID 86297917) has the molecular formula C29H42N4O8S and a molecular weight of 606.74 g/mol. Its IUPAC name is N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-sulfamoylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-sulfamoylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide
• PubChem CID: 86297917
• Molecular Formula: C29H42N4O8S
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.27
• IUPAC Name: N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-sulfamoylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide
• SMILES: CC(NC(=O)C1CCOCC1)C(=O)NC(Cc1ccc(S(N)(=O)=O)cc1)C(=O)NC(CC1CCCC1)C(=O)C1(C)CO1
• InChI: InChI=1S/C29H42N4O8S/c1-18(31-27(36)21-11-13-40-14-12-21)26(35)33-24(16-20-7-9-22(10-8-20)42(30,38)39)28(37)32-23(15-19-5-3-4-6-19)25(34)29(2)17-41-29/h7-10,18-19,21,23-24H,3-6,11-17H2,1-2H3,(H,31,36)(H,32,37)(H,33,35)(H2,30,38,39)
• InChIKey: AIJJHVZSSXBMDI-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 186.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	0.72
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 N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-sulfamoylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?

The IUPAC name of N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-sulfamoylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide (CID 86297917) is N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-sulfamoylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide.

What is the SMILES notation for N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-sulfamoylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?

The canonical SMILES for N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-sulfamoylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide is CC(NC(=O)C1CCOCC1)C(=O)NC(Cc1ccc(S(N)(=O)=O)cc1)C(=O)NC(CC1CCCC1)C(=O)C1(C)CO1.

What is the InChIKey of N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-sulfamoylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?

The InChIKey is AIJJHVZSSXBMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O8S/c1-18(31-27(36)21-11-13-40-14-12-21)26(35)33-24(16-20-7-9-22(10-8-20)42(30,38)39)28(37)32-23(15-19-5-3-4-6-19)25(34)29(2)17-41-29/h7-10,18-19,21,23-24H,3-6,11-17H2,1-2H3,(H,31,36)(H,32,37)(H,33,35)(H2,30,38,39).

What are the key properties of N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-sulfamoylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?

N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-sulfamoylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide has a molecular weight of 606.74 g/mol, XLogP of 0.72, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-sulfamoylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 86297917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).