N-[(2R,3S)-3-[4-[(3S)-3-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C34H45FN8O6 — CID 167650454

About N-[(2R,3S)-3-[4-[(3S)-3-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(2R,3S)-3-[4-[(3S)-3-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167650454) has the molecular formula C34H45FN8O6 and a molecular weight of 680.78 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[(3S)-3-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-[4-[(3S)-3-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 167650454
• Molecular Formula: C34H45FN8O6
• Molecular Weight: 680.78 g/mol
• Exact Mass: 680.34
• IUPAC Name: N-[(2R,3S)-3-[4-[(3S)-3-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• SMILES: CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2nonc2C)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
• InChI: InChI=1S/C34H45FN8O6/c1-6-26-31(41-49-39-26)33(46)37-30(22-9-7-19(2)8-10-22)27(44)18-24-12-11-23(17-25(24)35)20(3)28(34(47)43-15-13-42(5)14-16-43)36-32(45)29-21(4)38-48-40-29/h11-12,17,19-20,22,28,30H,6-10,13-16,18H2,1-5H3,(H,36,45)(H,37,46)/t19?,20-,22?,28+,30-/m0/s1
• InChIKey: RNOWDWVJZUOXOT-GEOWNAEYSA-N
• XLogP: 2.88
• TPSA: 176.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.78
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S)-3-[4-[(3S)-3-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 167650454) is N-[(2R,3S)-3-[4-[(3S)-3-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

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

The canonical SMILES for N-[(2R,3S)-3-[4-[(3S)-3-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2nonc2C)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.

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

The InChIKey is RNOWDWVJZUOXOT-GEOWNAEYSA-N. The full InChI is InChI=1S/C34H45FN8O6/c1-6-26-31(41-49-39-26)33(46)37-30(22-9-7-19(2)8-10-22)27(44)18-24-12-11-23(17-25(24)35)20(3)28(34(47)43-15-13-42(5)14-16-43)36-32(45)29-21(4)38-48-40-29/h11-12,17,19-20,22,28,30H,6-10,13-16,18H2,1-5H3,(H,36,45)(H,37,46)/t19?,20-,22?,28+,30-/m0/s1.

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

N-[(2R,3S)-3-[4-[(3S)-3-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 680.78 g/mol, XLogP of 2.88, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-[4-[(3S)-3-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167650454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).