N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

C34H46FN7O5 — CID 156707690

About N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 156707690) has the molecular formula C34H46FN7O5 and a molecular weight of 651.78 g/mol. Its IUPAC name is N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 156707690
• Molecular Formula: C34H46FN7O5
• Molecular Weight: 651.78 g/mol
• Exact Mass: 651.35
• IUPAC Name: N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
• SMILES: CCc1nonc1C(=O)/N=C(/C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
• InChI: InChI=1S/C34H46FN7O5/c1-5-26-31(40-47-39-26)33(45)38-30(23-10-6-20(2)7-11-23)32(44)36-27-13-12-24(19-25(27)35)21(3)29(37-28(43)18-22-8-9-22)34(46)42-16-14-41(4)15-17-42/h12-13,19-23,29H,5-11,14-18H2,1-4H3,(H,36,44)(H,37,43)/b38-30+/t20?,21-,23?,29+/m0/s1
• InChIKey: SUXPEXQYKADGLV-QVARSDGZSA-N
• XLogP: 3.98
• TPSA: 150.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.78
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 156707690) is N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)/N=C(/C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.

What is the InChIKey of N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is SUXPEXQYKADGLV-QVARSDGZSA-N. The full InChI is InChI=1S/C34H46FN7O5/c1-5-26-31(40-47-39-26)33(45)38-30(23-10-6-20(2)7-11-23)32(44)36-27-13-12-24(19-25(27)35)21(3)29(37-28(43)18-22-8-9-22)34(46)42-16-14-41(4)15-17-42/h12-13,19-23,29H,5-11,14-18H2,1-4H3,(H,36,44)(H,37,43)/b38-30+/t20?,21-,23?,29+/m0/s1.

What are the key properties of N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?

N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 651.78 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 156707690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).