(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid

C32H40F3N3O4 — CID 138660372

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid
SMILESCc1ccc(C[C@@](C)(C(=O)O)N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C32H40F3N3O4/c1-20-4-5-22(28(34)14-20)16-32(3,31(40)41)37-10-11-38(21(2)17-37)30(39)27-19-36(24-8-12-42-13-9-24)18-26(27)25-7-6-23(33)15-29(25)35/h4-7,14-15,21,24,26-27H,8-13,16-19H2,1-3H3,(H,40,41)/t21-,26-,27+,32-/m0/s1
InChIKeyHDDHPQZVTRHTKP-ZZOHYLGVSA-N
MW587.68 g/mol
LogP4.23
Rot. Bonds7

About (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid

(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid (PubChem CID 138660372) has the molecular formula C32H40F3N3O4 and a molecular weight of 587.68 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid
PubChem CID138660372
Molecular FormulaC32H40F3N3O4
Molecular Weight587.68 g/mol
Exact Mass587.30
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid
SMILESCc1ccc(C[C@@](C)(C(=O)O)N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C32H40F3N3O4/c1-20-4-5-22(28(34)14-20)16-32(3,31(40)41)37-10-11-38(21(2)17-37)30(39)27-19-36(24-8-12-42-13-9-24)18-26(27)25-7-6-23(33)15-29(25)35/h4-7,14-15,21,24,26-27H,8-13,16-19H2,1-3H3,(H,40,41)/t21-,26-,27+,32-/m0/s1
InChIKeyHDDHPQZVTRHTKP-ZZOHYLGVSA-N
XLogP4.23
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid (CID 138660372) is (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid is Cc1ccc(C[C@@](C)(C(=O)O)N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)[C@@H](C)C2)c(F)c1.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid?
The InChIKey is HDDHPQZVTRHTKP-ZZOHYLGVSA-N. The full InChI is InChI=1S/C32H40F3N3O4/c1-20-4-5-22(28(34)14-20)16-32(3,31(40)41)37-10-11-38(21(2)17-37)30(39)27-19-36(24-8-12-42-13-9-24)18-26(27)25-7-6-23(33)15-29(25)35/h4-7,14-15,21,24,26-27H,8-13,16-19H2,1-3H3,(H,40,41)/t21-,26-,27+,32-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid?
(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid has a molecular weight of 587.68 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 138660372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).