(2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide

C36H52FN7O4 — CID 159495062

IUPAC(2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide
SMILESCCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)NC2CCC2)C(=O)N2CCN(C)CC2(C)C)cc1F)C1CCCCC1
InChIInChI=1S/C36H52FN7O4/c1-5-44-31(16-17-38-44)32(45)22-27(25-10-7-6-8-11-25)33(46)40-29-15-14-24(20-28(29)37)21-30(41-35(48)39-26-12-9-13-26)34(47)43-19-18-42(4)23-36(43,2)3/h14-17,20,25-27,30H,5-13,18-19,21-23H2,1-4H3,(H,40,46)(H2,39,41,48)/t27-,30+/m0/s1
InChIKeyLWGWRLIMVZLRHH-BHBYDHKZSA-N
MW665.86 g/mol
LogP4.77
Rot. Bonds12

About (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide

(2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide (PubChem CID 159495062) has the molecular formula C36H52FN7O4 and a molecular weight of 665.86 g/mol. Its IUPAC name is (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide
PubChem CID159495062
Molecular FormulaC36H52FN7O4
Molecular Weight665.86 g/mol
Exact Mass665.41
IUPAC Name(2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide
SMILESCCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)NC2CCC2)C(=O)N2CCN(C)CC2(C)C)cc1F)C1CCCCC1
InChIInChI=1S/C36H52FN7O4/c1-5-44-31(16-17-38-44)32(45)22-27(25-10-7-6-8-11-25)33(46)40-29-15-14-24(20-28(29)37)21-30(41-35(48)39-26-12-9-13-26)34(47)43-19-18-42(4)23-36(43,2)3/h14-17,20,25-27,30H,5-13,18-19,21-23H2,1-4H3,(H,40,46)(H2,39,41,48)/t27-,30+/m0/s1
InChIKeyLWGWRLIMVZLRHH-BHBYDHKZSA-N
XLogP4.77
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.86
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide?
The IUPAC name of (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide (CID 159495062) is (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide.
What is the SMILES notation for (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide?
The canonical SMILES for (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide is CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)NC2CCC2)C(=O)N2CCN(C)CC2(C)C)cc1F)C1CCCCC1.
What is the InChIKey of (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide?
The InChIKey is LWGWRLIMVZLRHH-BHBYDHKZSA-N. The full InChI is InChI=1S/C36H52FN7O4/c1-5-44-31(16-17-38-44)32(45)22-27(25-10-7-6-8-11-25)33(46)40-29-15-14-24(20-28(29)37)21-30(41-35(48)39-26-12-9-13-26)34(47)43-19-18-42(4)23-36(43,2)3/h14-17,20,25-27,30H,5-13,18-19,21-23H2,1-4H3,(H,40,46)(H2,39,41,48)/t27-,30+/m0/s1.
What are the key properties of (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide?
(2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide has a molecular weight of 665.86 g/mol, XLogP of 4.77, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide is sourced from PubChem (CID 159495062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).