(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid

C32H43ClFN3O3 — CID 134583844

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(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)c(C)c1
InChIInChI=1S/C32H43ClFN3O3/c1-19-12-20(2)25(21(3)13-19)15-29(31(39)40)35-10-11-37(22(4)16-35)30(38)27-18-36(32(5,6)7)17-26(27)24-9-8-23(33)14-28(24)34/h8-9,12-14,22,26-27,29H,10-11,15-18H2,1-7H3,(H,39,40)/t22-,26-,27+,29-/m0/s1
InChIKeyADUOPKMZFRVUSL-NNNZQYNTSA-N
MW572.17 g/mol
LogP5.45
Rot. Bonds6

About (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid

(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid (PubChem CID 134583844) has the molecular formula C32H43ClFN3O3 and a molecular weight of 572.17 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid
PubChem CID134583844
Molecular FormulaC32H43ClFN3O3
Molecular Weight572.17 g/mol
Exact Mass571.30
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(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)c(C)c1
InChIInChI=1S/C32H43ClFN3O3/c1-19-12-20(2)25(21(3)13-19)15-29(31(39)40)35-10-11-37(22(4)16-35)30(38)27-18-36(32(5,6)7)17-26(27)24-9-8-23(33)14-28(24)34/h8-9,12-14,22,26-27,29H,10-11,15-18H2,1-7H3,(H,39,40)/t22-,26-,27+,29-/m0/s1
InChIKeyADUOPKMZFRVUSL-NNNZQYNTSA-N
XLogP5.45
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.17
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid with MolForge

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Related Compounds

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 6
CID 134583891
US10301286, Example 35
CID 134583897
US10301286, Example 9
CID 134583899
US10301286, Example 28
CID 138659788
US10301286, Example 50
CID 138659793
US10301286, Example 57
CID 138659794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid (CID 134583844) is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid is Cc1cc(C)c(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)c(C)c1.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid?
The InChIKey is ADUOPKMZFRVUSL-NNNZQYNTSA-N. The full InChI is InChI=1S/C32H43ClFN3O3/c1-19-12-20(2)25(21(3)13-19)15-29(31(39)40)35-10-11-37(22(4)16-35)30(38)27-18-36(32(5,6)7)17-26(27)24-9-8-23(33)14-28(24)34/h8-9,12-14,22,26-27,29H,10-11,15-18H2,1-7H3,(H,39,40)/t22-,26-,27+,29-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid?
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid has a molecular weight of 572.17 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid is sourced from PubChem (CID 134583844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).