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

C32H41ClFN3O4 — CID 138659924

IUPAC(2S,3S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)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(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)cc1
InChIInChI=1S/C32H41ClFN3O4/c1-20-4-6-23(7-5-20)22(3)30(32(39)40)35-12-13-37(21(2)17-35)31(38)28-19-36(25-10-14-41-15-11-25)18-27(28)26-9-8-24(33)16-29(26)34/h4-9,16,21-22,25,27-28,30H,10-15,17-19H2,1-3H3,(H,39,40)/t21-,22-,27-,28+,30-/m0/s1
InChIKeyRWRSCOMGJJZSHB-KTLTYYJTSA-N
MW586.15 g/mol
LogP4.77
Rot. Bonds7

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

(2S,3S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid (PubChem CID 138659924) has the molecular formula C32H41ClFN3O4 and a molecular weight of 586.15 g/mol. Its IUPAC name is (2S,3S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid
PubChem CID138659924
Molecular FormulaC32H41ClFN3O4
Molecular Weight586.15 g/mol
Exact Mass585.28
IUPAC Name(2S,3S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)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(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)cc1
InChIInChI=1S/C32H41ClFN3O4/c1-20-4-6-23(7-5-20)22(3)30(32(39)40)35-12-13-37(21(2)17-35)31(38)28-19-36(25-10-14-41-15-11-25)18-27(28)26-9-8-24(33)16-29(26)34/h4-9,16,21-22,25,27-28,30H,10-15,17-19H2,1-3H3,(H,39,40)/t21-,22-,27-,28+,30-/m0/s1
InChIKeyRWRSCOMGJJZSHB-KTLTYYJTSA-N
XLogP4.77
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.15
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic 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 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 92
CID 138660006
US10301286, Example 68
CID 138660369
US10301286, Example 74
CID 138660372

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid?
The IUPAC name of (2S,3S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid (CID 138659924) is (2S,3S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)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)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid?
The canonical SMILES for (2S,3S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)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(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)cc1.
What is the InChIKey of (2S,3S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid?
The InChIKey is RWRSCOMGJJZSHB-KTLTYYJTSA-N. The full InChI is InChI=1S/C32H41ClFN3O4/c1-20-4-6-23(7-5-20)22(3)30(32(39)40)35-12-13-37(21(2)17-35)31(38)28-19-36(25-10-14-41-15-11-25)18-27(28)26-9-8-24(33)16-29(26)34/h4-9,16,21-22,25,27-28,30H,10-15,17-19H2,1-3H3,(H,39,40)/t21-,22-,27-,28+,30-/m0/s1.
What are the key properties of (2S,3S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid?
(2S,3S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid has a molecular weight of 586.15 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)butanoic acid is sourced from PubChem (CID 138659924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).