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

C27H36N6O4 — CID 51353370

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

2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide (PubChem CID 51353370) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide
• PubChem CID: 51353370
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide
• SMILES: Cc1cc2c(cc1N(CC(=O)NCCNC(C)C)CC(=O)N(C)N1Cc3ccccc3C1)oc(=O)n2C
• InChI: InChI=1S/C27H36N6O4/c1-18(2)28-10-11-29-25(34)16-32(22-13-24-23(12-19(22)3)30(4)27(36)37-24)17-26(35)31(5)33-14-20-8-6-7-9-21(20)15-33/h6-9,12-13,18,28H,10-11,14-17H2,1-5H3,(H,29,34)
• InChIKey: YIRATJQNAYMANM-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 103.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide?

The IUPAC name of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide (CID 51353370) is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide.

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

The canonical SMILES for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide is Cc1cc2c(cc1N(CC(=O)NCCNC(C)C)CC(=O)N(C)N1Cc3ccccc3C1)oc(=O)n2C.

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

The InChIKey is YIRATJQNAYMANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-18(2)28-10-11-29-25(34)16-32(22-13-24-23(12-19(22)3)30(4)27(36)37-24)17-26(35)31(5)33-14-20-8-6-7-9-21(20)15-33/h6-9,12-13,18,28H,10-11,14-17H2,1-5H3,(H,29,34).

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

2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide has a molecular weight of 508.62 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide is sourced from PubChem (CID 51353370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).