tert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate

C33H37F3N2O4 — CID 58136427

IUPACtert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cccc(NC(=O)[C@H](c2ccc(Cn3cc(C(F)(F)F)ccc3=O)cc2)C2CCCC2)c1
InChIInChI=1S/C33H37F3N2O4/c1-32(2,3)42-29(40)18-13-22-7-6-10-27(19-22)37-31(41)30(24-8-4-5-9-24)25-14-11-23(12-15-25)20-38-21-26(33(34,35)36)16-17-28(38)39/h6-7,10-12,14-17,19,21,24,30H,4-5,8-9,13,18,20H2,1-3H3,(H,37,41)/t30-/m0/s1
InChIKeySPBJHSYEEJQOTC-PMERELPUSA-N
MW582.66 g/mol
LogP7.10
Rot. Bonds9

About tert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate

tert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate (PubChem CID 58136427) has the molecular formula C33H37F3N2O4 and a molecular weight of 582.66 g/mol. Its IUPAC name is tert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate
PubChem CID58136427
Molecular FormulaC33H37F3N2O4
Molecular Weight582.66 g/mol
Exact Mass582.27
IUPAC Nametert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cccc(NC(=O)[C@H](c2ccc(Cn3cc(C(F)(F)F)ccc3=O)cc2)C2CCCC2)c1
InChIInChI=1S/C33H37F3N2O4/c1-32(2,3)42-29(40)18-13-22-7-6-10-27(19-22)37-31(41)30(24-8-4-5-9-24)25-14-11-23(12-15-25)20-38-21-26(33(34,35)36)16-17-28(38)39/h6-7,10-12,14-17,19,21,24,30H,4-5,8-9,13,18,20H2,1-3H3,(H,37,41)/t30-/m0/s1
InChIKeySPBJHSYEEJQOTC-PMERELPUSA-N
XLogP7.10
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate with MolForge

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Related Compounds

tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate
CID 58136511
carbonic acid;2-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]phenyl]-2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]acetamide
CID 68752735
2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118091125
2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]-2-[4-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetamide
CID 68751327
tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
CID 58136355
1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 57344330
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
(2S)-2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 118091164
N-(3-chlorophenyl)-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 26844128
[3-[[2-(4-chlorophenyl)-2-cyclopentylacetyl]amino]phenyl]methyl cyclopropanecarboxylate
CID 174698422
N-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopentyl-2-phenylacetamide
CID 2796967
2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide
CID 70143227

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate (CID 58136427) is tert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate is CC(C)(C)OC(=O)CCc1cccc(NC(=O)[C@H](c2ccc(Cn3cc(C(F)(F)F)ccc3=O)cc2)C2CCCC2)c1.
What is the InChIKey of tert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate?
The InChIKey is SPBJHSYEEJQOTC-PMERELPUSA-N. The full InChI is InChI=1S/C33H37F3N2O4/c1-32(2,3)42-29(40)18-13-22-7-6-10-27(19-22)37-31(41)30(24-8-4-5-9-24)25-14-11-23(12-15-25)20-38-21-26(33(34,35)36)16-17-28(38)39/h6-7,10-12,14-17,19,21,24,30H,4-5,8-9,13,18,20H2,1-3H3,(H,37,41)/t30-/m0/s1.
What are the key properties of tert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate?
tert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate has a molecular weight of 582.66 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate is sourced from PubChem (CID 58136427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).