(E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid

C30H34F3NO4S — CID 162577244

IUPAC(E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid
SMILESCC(C)[C@H](S)C(=O)NC1(C(=O)C/C=C/[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)O)CCCC1
InChIInChI=1S/C30H34F3NO4S/c1-19(2)26(39)27(36)34-29(15-3-4-16-29)25(35)10-6-8-23(28(37)38)17-20-11-13-21(14-12-20)22-7-5-9-24(18-22)30(31,32)33/h5-9,11-14,18-19,23,26,39H,3-4,10,15-17H2,1-2H3,(H,34,36)(H,37,38)/b8-6+/t23-,26-/m0/s1
InChIKeyKJGSBYUFZRVROM-RRTBHDGLSA-N
MW561.67 g/mol
LogP6.51
Rot. Bonds11

About (E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid

(E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid (PubChem CID 162577244) has the molecular formula C30H34F3NO4S and a molecular weight of 561.67 g/mol. Its IUPAC name is (E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid
PubChem CID162577244
Molecular FormulaC30H34F3NO4S
Molecular Weight561.67 g/mol
Exact Mass561.22
IUPAC Name(E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid
SMILESCC(C)[C@H](S)C(=O)NC1(C(=O)C/C=C/[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)O)CCCC1
InChIInChI=1S/C30H34F3NO4S/c1-19(2)26(39)27(36)34-29(15-3-4-16-29)25(35)10-6-8-23(28(37)38)17-20-11-13-21(14-12-20)22-7-5-9-24(18-22)30(31,32)33/h5-9,11-14,18-19,23,26,39H,3-4,10,15-17H2,1-2H3,(H,34,36)(H,37,38)/b8-6+/t23-,26-/m0/s1
InChIKeyKJGSBYUFZRVROM-RRTBHDGLSA-N
XLogP6.51
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid?
The IUPAC name of (E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid (CID 162577244) is (E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid.
What is the SMILES notation for (E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid?
The canonical SMILES for (E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid is CC(C)[C@H](S)C(=O)NC1(C(=O)C/C=C/[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)O)CCCC1.
What is the InChIKey of (E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid?
The InChIKey is KJGSBYUFZRVROM-RRTBHDGLSA-N. The full InChI is InChI=1S/C30H34F3NO4S/c1-19(2)26(39)27(36)34-29(15-3-4-16-29)25(35)10-6-8-23(28(37)38)17-20-11-13-21(14-12-20)22-7-5-9-24(18-22)30(31,32)33/h5-9,11-14,18-19,23,26,39H,3-4,10,15-17H2,1-2H3,(H,34,36)(H,37,38)/b8-6+/t23-,26-/m0/s1.
What are the key properties of (E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid?
(E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid has a molecular weight of 561.67 g/mol, XLogP of 6.51, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid is sourced from PubChem (CID 162577244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).