N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide

C37H61FN4O3 — CID 71054159

IUPACN-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide
SMILESCC(C)NCCC[C@@H](C)C[C@@H](C)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1
InChIInChI=1S/C37H61FN4O3/c1-26(2)39-21-11-12-27(3)24-28(4)33(43)40-32(25-29-15-17-31(38)18-16-29)34(44)42-22-19-37(20-23-42,30-13-9-8-10-14-30)35(45)41-36(5,6)7/h15-18,26-28,30,32,39H,8-14,19-25H2,1-7H3,(H,40,43)(H,41,45)/t27-,28-,32-/m1/s1
InChIKeyZIQAKOJHRLVTPU-DMBDEWFESA-N
MW628.92 g/mol
LogP6.40
Rot. Bonds14

About N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide

N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide (PubChem CID 71054159) has the molecular formula C37H61FN4O3 and a molecular weight of 628.92 g/mol. Its IUPAC name is N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide
PubChem CID71054159
Molecular FormulaC37H61FN4O3
Molecular Weight628.92 g/mol
Exact Mass628.47
IUPAC NameN-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide
SMILESCC(C)NCCC[C@@H](C)C[C@@H](C)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1
InChIInChI=1S/C37H61FN4O3/c1-26(2)39-21-11-12-27(3)24-28(4)33(43)40-32(25-29-15-17-31(38)18-16-29)34(44)42-22-19-37(20-23-42,30-13-9-8-10-14-30)35(45)41-36(5,6)7/h15-18,26-28,30,32,39H,8-14,19-25H2,1-7H3,(H,40,43)(H,41,45)/t27-,28-,32-/m1/s1
InChIKeyZIQAKOJHRLVTPU-DMBDEWFESA-N
XLogP6.40
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.92
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-tert-butyl-4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]piperidine-4-carboxamide
CID 59877493
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
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide
CID 10053790
(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
(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
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
(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
(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
acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
CID 142087592
tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 21061068
CID 142117260
CID 142117260
N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide
CID 58733027

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide (CID 71054159) is N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide is CC(C)NCCC[C@@H](C)C[C@@H](C)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1.
What is the InChIKey of N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide?
The InChIKey is ZIQAKOJHRLVTPU-DMBDEWFESA-N. The full InChI is InChI=1S/C37H61FN4O3/c1-26(2)39-21-11-12-27(3)24-28(4)33(43)40-32(25-29-15-17-31(38)18-16-29)34(44)42-22-19-37(20-23-42,30-13-9-8-10-14-30)35(45)41-36(5,6)7/h15-18,26-28,30,32,39H,8-14,19-25H2,1-7H3,(H,40,43)(H,41,45)/t27-,28-,32-/m1/s1.
What are the key properties of N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide?
N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide has a molecular weight of 628.92 g/mol, XLogP of 6.40, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 71054159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).