N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide

C35H49FN6O5 — CID 155055866

About N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide

N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide (PubChem CID 155055866) has the molecular formula C35H49FN6O5 and a molecular weight of 652.81 g/mol. Its IUPAC name is N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide
• PubChem CID: 155055866
• Molecular Formula: C35H49FN6O5
• Molecular Weight: 652.81 g/mol
• Exact Mass: 652.37
• IUPAC Name: N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@](C)(NC(=O)c2conc2C2CC2)C2CCCCCC2)c(F)c1
• InChI: InChI=1S/C35H49FN6O5/c1-5-29(43)38-30(33(45)42-18-16-41(4)17-19-42)22(2)24-14-15-28(27(36)20-24)37-34(46)35(3,25-10-8-6-7-9-11-25)39-32(44)26-21-47-40-31(26)23-12-13-23/h14-15,20-23,25,30H,5-13,16-19H2,1-4H3,(H,37,46)(H,38,43)(H,39,44)/t22-,30+,35+/m0/s1
• InChIKey: TYZVGNIORAQJQY-XLYQZLIPSA-N
• XLogP: 4.56
• TPSA: 136.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.81
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide (CID 155055866) is N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@](C)(NC(=O)c2conc2C2CC2)C2CCCCCC2)c(F)c1.

What is the InChIKey of N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide?

The InChIKey is TYZVGNIORAQJQY-XLYQZLIPSA-N. The full InChI is InChI=1S/C35H49FN6O5/c1-5-29(43)38-30(33(45)42-18-16-41(4)17-19-42)22(2)24-14-15-28(27(36)20-24)37-34(46)35(3,25-10-8-6-7-9-11-25)39-32(44)26-21-47-40-31(26)23-12-13-23/h14-15,20-23,25,30H,5-13,16-19H2,1-4H3,(H,37,46)(H,38,43)(H,39,44)/t22-,30+,35+/m0/s1.

What are the key properties of N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide?

N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide has a molecular weight of 652.81 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 155055866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).