(2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid

C27H28F3N5O4S — CID 138545093

IUPAC(2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid
SMILESCC(C)(C[C@](NC(=S)NC(=O)OCc1ccccc1)(C(=O)O)c1ccc(-c2cnn(C3CC3)n2)cc1)C(F)(F)F
InChIInChI=1S/C27H28F3N5O4S/c1-25(2,27(28,29)30)16-26(22(36)37,33-23(40)32-24(38)39-15-17-6-4-3-5-7-17)19-10-8-18(9-11-19)21-14-31-35(34-21)20-12-13-20/h3-11,14,20H,12-13,15-16H2,1-2H3,(H,36,37)(H2,32,33,38,40)/t26-/m1/s1
InChIKeyLHFPZELEUVAFMV-AREMUKBSSA-N
MW575.61 g/mol
LogP5.34
Rot. Bonds9

About (2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid

(2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid (PubChem CID 138545093) has the molecular formula C27H28F3N5O4S and a molecular weight of 575.61 g/mol. Its IUPAC name is (2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid
PubChem CID138545093
Molecular FormulaC27H28F3N5O4S
Molecular Weight575.61 g/mol
Exact Mass575.18
IUPAC Name(2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid
SMILESCC(C)(C[C@](NC(=S)NC(=O)OCc1ccccc1)(C(=O)O)c1ccc(-c2cnn(C3CC3)n2)cc1)C(F)(F)F
InChIInChI=1S/C27H28F3N5O4S/c1-25(2,27(28,29)30)16-26(22(36)37,33-23(40)32-24(38)39-15-17-6-4-3-5-7-17)19-10-8-18(9-11-19)21-14-31-35(34-21)20-12-13-20/h3-11,14,20H,12-13,15-16H2,1-2H3,(H,36,37)(H2,32,33,38,40)/t26-/m1/s1
InChIKeyLHFPZELEUVAFMV-AREMUKBSSA-N
XLogP5.34
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 138732773
benzyl N-[2-(tert-butylamino)-2-oxoacetyl]carbamate
CID 102231478
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid
CID 138733120
2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 138733278
(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid
CID 138733119
benzyl N-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]carbamate
CID 156694299
2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid
CID 163907856
benzyl N-carbamothioylcarbamate
CID 23366039
1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144534153
2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 21079814

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid?
The IUPAC name of (2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid (CID 138545093) is (2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid.
What is the SMILES notation for (2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid?
The canonical SMILES for (2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid is CC(C)(C[C@](NC(=S)NC(=O)OCc1ccccc1)(C(=O)O)c1ccc(-c2cnn(C3CC3)n2)cc1)C(F)(F)F.
What is the InChIKey of (2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid?
The InChIKey is LHFPZELEUVAFMV-AREMUKBSSA-N. The full InChI is InChI=1S/C27H28F3N5O4S/c1-25(2,27(28,29)30)16-26(22(36)37,33-23(40)32-24(38)39-15-17-6-4-3-5-7-17)19-10-8-18(9-11-19)21-14-31-35(34-21)20-12-13-20/h3-11,14,20H,12-13,15-16H2,1-2H3,(H,36,37)(H2,32,33,38,40)/t26-/m1/s1.
What are the key properties of (2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid?
(2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid has a molecular weight of 575.61 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid is sourced from PubChem (CID 138545093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).