2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)amino]-N-pentylacetamide

C27H35N5O4 — CID 58135311

About 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)amino]-N-pentylacetamide

2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)amino]-N-pentylacetamide (PubChem CID 58135311) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)amino]-N-pentylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)amino]-N-pentylacetamide
• PubChem CID: 58135311
• Molecular Formula: C27H35N5O4
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.27
• IUPAC Name: 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)amino]-N-pentylacetamide
• SMILES: CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2c(cc1C)oc(=O)n2C
• InChI: InChI=1S/C27H35N5O4/c1-5-6-9-12-28-25(33)17-31(22-14-23-24(13-19(22)2)36-27(35)29(23)3)18-26(34)30(4)32-15-20-10-7-8-11-21(20)16-32/h7-8,10-11,13-14H,5-6,9,12,15-18H2,1-4H3,(H,28,33)
• InChIKey: CHSVJLNVVSGENJ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 91.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)amino]-N-pentylacetamide?

The IUPAC name of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)amino]-N-pentylacetamide (CID 58135311) is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)amino]-N-pentylacetamide.

What is the SMILES notation for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)amino]-N-pentylacetamide?

The canonical SMILES for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)amino]-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2c(cc1C)oc(=O)n2C.

What is the InChIKey of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)amino]-N-pentylacetamide?

The InChIKey is CHSVJLNVVSGENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-5-6-9-12-28-25(33)17-31(22-14-23-24(13-19(22)2)36-27(35)29(23)3)18-26(34)30(4)32-15-20-10-7-8-11-21(20)16-32/h7-8,10-11,13-14H,5-6,9,12,15-18H2,1-4H3,(H,28,33).

What are the key properties of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)amino]-N-pentylacetamide?

2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)amino]-N-pentylacetamide has a molecular weight of 493.61 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)amino]-N-pentylacetamide is sourced from PubChem (CID 58135311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).