2-[4-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]-3-methylphenyl]-1,3-oxazole-4-carboxamide;methane

C30H39FN6O4 — CID 159662118

About 2-[4-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]-3-methylphenyl]-1,3-oxazole-4-carboxamide;methane

2-[4-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]-3-methylphenyl]-1,3-oxazole-4-carboxamide;methane (PubChem CID 159662118) has the molecular formula C30H39FN6O4 and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-[4-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]-3-methylphenyl]-1,3-oxazole-4-carboxamide;methane.

Molecular Properties

• Compound Name: 2-[4-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]-3-methylphenyl]-1,3-oxazole-4-carboxamide;methane
• PubChem CID: 159662118
• Molecular Formula: C30H39FN6O4
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.30
• IUPAC Name: 2-[4-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]-3-methylphenyl]-1,3-oxazole-4-carboxamide;methane
• SMILES: C.CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1ccc(-c2nc(C(N)=O)co2)cc1C
• InChI: InChI=1S/C29H35FN6O4.CH4/c1-4-5-6-11-32-26(37)16-35(17-27(38)34(3)36-14-21-7-9-23(30)13-22(21)15-36)25-10-8-20(12-19(25)2)29-33-24(18-40-29)28(31)39;/h7-10,12-13,18H,4-6,11,14-17H2,1-3H3,(H2,31,39)(H,32,37);1H4
• InChIKey: MSYFFGDYFRPYPV-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 125.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
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-[4-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]-3-methylphenyl]-1,3-oxazole-4-carboxamide;methane?

The IUPAC name of 2-[4-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]-3-methylphenyl]-1,3-oxazole-4-carboxamide;methane (CID 159662118) is 2-[4-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]-3-methylphenyl]-1,3-oxazole-4-carboxamide;methane.

What is the SMILES notation for 2-[4-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]-3-methylphenyl]-1,3-oxazole-4-carboxamide;methane?

The canonical SMILES for 2-[4-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]-3-methylphenyl]-1,3-oxazole-4-carboxamide;methane is C.CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1ccc(-c2nc(C(N)=O)co2)cc1C.

What is the InChIKey of 2-[4-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]-3-methylphenyl]-1,3-oxazole-4-carboxamide;methane?

The InChIKey is MSYFFGDYFRPYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O4.CH4/c1-4-5-6-11-32-26(37)16-35(17-27(38)34(3)36-14-21-7-9-23(30)13-22(21)15-36)25-10-8-20(12-19(25)2)29-33-24(18-40-29)28(31)39;/h7-10,12-13,18H,4-6,11,14-17H2,1-3H3,(H2,31,39)(H,32,37);1H4.

What are the key properties of 2-[4-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]-3-methylphenyl]-1,3-oxazole-4-carboxamide;methane?

2-[4-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]-3-methylphenyl]-1,3-oxazole-4-carboxamide;methane has a molecular weight of 566.68 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]-3-methylphenyl]-1,3-oxazole-4-carboxamide;methane is sourced from PubChem (CID 159662118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).