(2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide

C33H51FN6O4 — CID 10211121

IUPAC(2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide
SMILESCC(N)C(=O)N1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIInChI=1S/C33H51FN6O4/c1-22(35)29(42)40-19-16-36-27(21-40)28(41)37-26(20-23-10-12-25(34)13-11-23)30(43)39-17-14-33(15-18-39,24-8-6-5-7-9-24)31(44)38-32(2,3)4/h10-13,22,24,26-27,36H,5-9,14-21,35H2,1-4H3,(H,37,41)(H,38,44)/t22?,26-,27+/m1/s1
InChIKeyXZKBSIVDFMHENZ-ISTZZABQSA-N
MW614.81 g/mol
LogP2.10
Rot. Bonds8

About (2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide

(2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide (PubChem CID 10211121) has the molecular formula C33H51FN6O4 and a molecular weight of 614.81 g/mol. Its IUPAC name is (2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide
PubChem CID10211121
Molecular FormulaC33H51FN6O4
Molecular Weight614.81 g/mol
Exact Mass614.40
IUPAC Name(2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide
SMILESCC(N)C(=O)N1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIInChI=1S/C33H51FN6O4/c1-22(35)29(42)40-19-16-36-27(21-40)28(41)37-26(20-23-10-12-25(34)13-11-23)30(43)39-17-14-33(15-18-39,24-8-6-5-7-9-24)31(44)38-32(2,3)4/h10-13,22,24,26-27,36H,5-9,14-21,35H2,1-4H3,(H,37,41)(H,38,44)/t22?,26-,27+/m1/s1
InChIKeyXZKBSIVDFMHENZ-ISTZZABQSA-N
XLogP2.10
TPSA136.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.81
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride
CID 90664642
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide
CID 10120800
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide
CID 10211053
(2S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-cyclopropylpiperazine-2-carboxamide;dihydrochloride
CID 45263244
N-tert-butyl-4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]piperidine-4-carboxamide
CID 59877493
ethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate
CID 10186772
ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 10143768
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide
CID 10053790
(1S,4R,6R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-6-carboxamide
CID 71452720
ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate
CID 59914012
ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 10121512
acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
CID 142087592

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide?
The IUPAC name of (2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide (CID 10211121) is (2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide is CC(N)C(=O)N1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.
What is the InChIKey of (2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide?
The InChIKey is XZKBSIVDFMHENZ-ISTZZABQSA-N. The full InChI is InChI=1S/C33H51FN6O4/c1-22(35)29(42)40-19-16-36-27(21-40)28(41)37-26(20-23-10-12-25(34)13-11-23)30(43)39-17-14-33(15-18-39,24-8-6-5-7-9-24)31(44)38-32(2,3)4/h10-13,22,24,26-27,36H,5-9,14-21,35H2,1-4H3,(H,37,41)(H,38,44)/t22?,26-,27+/m1/s1.
What are the key properties of (2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide?
(2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide has a molecular weight of 614.81 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide is sourced from PubChem (CID 10211121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).