(2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid

C31H41ClFN3O3 — CID 138659790

IUPAC(2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid
SMILESCc1ccc([C@H](C)[C@@H](C(=O)O)N2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)cc1
InChIInChI=1S/C31H41ClFN3O3/c1-19-7-9-22(10-8-19)21(3)28(30(38)39)34-13-14-36(20(2)16-34)29(37)26-18-35(31(4,5)6)17-25(26)24-12-11-23(32)15-27(24)33/h7-12,15,20-21,25-26,28H,13-14,16-18H2,1-6H3,(H,38,39)/t20-,21-,25-,26+,28-/m0/s1
InChIKeyZYWHZPSWHPLBIH-IEOHQWBCSA-N
MW558.14 g/mol
LogP5.39
Rot. Bonds6

About (2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid

(2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid (PubChem CID 138659790) has the molecular formula C31H41ClFN3O3 and a molecular weight of 558.14 g/mol. Its IUPAC name is (2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid
PubChem CID138659790
Molecular FormulaC31H41ClFN3O3
Molecular Weight558.14 g/mol
Exact Mass557.28
IUPAC Name(2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid
SMILESCc1ccc([C@H](C)[C@@H](C(=O)O)N2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)cc1
InChIInChI=1S/C31H41ClFN3O3/c1-19-7-9-22(10-8-19)21(3)28(30(38)39)34-13-14-36(20(2)16-34)29(37)26-18-35(31(4,5)6)17-25(26)24-12-11-23(32)15-27(24)33/h7-12,15,20-21,25-26,28H,13-14,16-18H2,1-6H3,(H,38,39)/t20-,21-,25-,26+,28-/m0/s1
InChIKeyZYWHZPSWHPLBIH-IEOHQWBCSA-N
XLogP5.39
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.14
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid with MolForge

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Related Compounds

(1R,2S)-1-({[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine-1-]sulfonyl}[2-(2-oxopyrrolidin-1-yl)ethyl]amino)-2-phenylcyclopropane-1-carboxylic acid
CID 25263193
US10301286, Example 76
CID 138659797
US10301286, Example 88
CID 134583805
US10301286, Example 11
CID 134583809
US10301286, Example 87
CID 134583828
US10301286, Example 5
CID 134583833
US10301286, Example 4
CID 134583839
US10301286, Example 89
CID 134583844
US10301286, Example 84
CID 138659779
US10301286, Example 57
CID 138659794
US10301286, Example 15
CID 138659901
US10301286, Example 78
CID 138659924

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid?
The IUPAC name of (2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid (CID 138659790) is (2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid?
The canonical SMILES for (2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid is Cc1ccc([C@H](C)[C@@H](C(=O)O)N2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)cc1.
What is the InChIKey of (2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid?
The InChIKey is ZYWHZPSWHPLBIH-IEOHQWBCSA-N. The full InChI is InChI=1S/C31H41ClFN3O3/c1-19-7-9-22(10-8-19)21(3)28(30(38)39)34-13-14-36(20(2)16-34)29(37)26-18-35(31(4,5)6)17-25(26)24-12-11-23(32)15-27(24)33/h7-12,15,20-21,25-26,28H,13-14,16-18H2,1-6H3,(H,38,39)/t20-,21-,25-,26+,28-/m0/s1.
What are the key properties of (2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid?
(2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid has a molecular weight of 558.14 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid is sourced from PubChem (CID 138659790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).