tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C28H35FN4O5 — CID 40944603

IUPACtert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C28H35FN4O5/c1-28(2,3)38-27(37)32-23(17-19-7-5-4-6-8-19)26(36)33-15-13-20(14-16-33)25(35)30-18-24(34)31-22-11-9-21(29)10-12-22/h4-12,20,23H,13-18H2,1-3H3,(H,30,35)(H,31,34)(H,32,37)/t23-/m1/s1
InChIKeyJPJJTIOFONYSLI-HSZRJFAPSA-N
MW526.61 g/mol
LogP3.26
Rot. Bonds8

About tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 40944603) has the molecular formula C28H35FN4O5 and a molecular weight of 526.61 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID40944603
Molecular FormulaC28H35FN4O5
Molecular Weight526.61 g/mol
Exact Mass526.26
IUPAC Nametert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C28H35FN4O5/c1-28(2,3)38-27(37)32-23(17-19-7-5-4-6-8-19)26(36)33-15-13-20(14-16-33)25(35)30-18-24(34)31-22-11-9-21(29)10-12-22/h4-12,20,23H,13-18H2,1-3H3,(H,30,35)(H,31,34)(H,32,37)/t23-/m1/s1
InChIKeyJPJJTIOFONYSLI-HSZRJFAPSA-N
XLogP3.26
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
tert-butyl N-[1-oxo-3-phenyl-1-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]propan-2-yl]carbamate
CID 55970167
(2S)-4-methyl-2-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 92508655
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
5-amino-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 3645470
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 175247381
3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3726743
1-(2-aminopropanoyl)-N-[1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide
CID 4964862
tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 4653314
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 40944603) is tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is JPJJTIOFONYSLI-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H35FN4O5/c1-28(2,3)38-27(37)32-23(17-19-7-5-4-6-8-19)26(36)33-15-13-20(14-16-33)25(35)30-18-24(34)31-22-11-9-21(29)10-12-22/h4-12,20,23H,13-18H2,1-3H3,(H,30,35)(H,31,34)(H,32,37)/t23-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 526.61 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 40944603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).