(2S)-2-[(3S)-4-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid

C32H40F3N3O4 — CID 138659779

IUPAC(2S)-2-[(3S)-4-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N2CCN(C(=O)C3CN(C4(C)CCOCC4)CC3c3ccc(F)cc3F)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C32H40F3N3O4/c1-20-4-5-22(27(34)14-20)15-29(31(40)41)36-10-11-38(21(2)17-36)30(39)26-19-37(32(3)8-12-42-13-9-32)18-25(26)24-7-6-23(33)16-28(24)35/h4-7,14,16,21,25-26,29H,8-13,15,17-19H2,1-3H3,(H,40,41)/t21-,25?,26?,29-/m0/s1
InChIKeyDXRNAZVQZBKAKG-PKISZUCKSA-N
MW587.68 g/mol
LogP4.23
Rot. Bonds7

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

(2S)-2-[(3S)-4-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid (PubChem CID 138659779) has the molecular formula C32H40F3N3O4 and a molecular weight of 587.68 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid
PubChem CID138659779
Molecular FormulaC32H40F3N3O4
Molecular Weight587.68 g/mol
Exact Mass587.30
IUPAC Name(2S)-2-[(3S)-4-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N2CCN(C(=O)C3CN(C4(C)CCOCC4)CC3c3ccc(F)cc3F)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C32H40F3N3O4/c1-20-4-5-22(27(34)14-20)15-29(31(40)41)36-10-11-38(21(2)17-36)30(39)26-19-37(32(3)8-12-42-13-9-32)18-25(26)24-7-6-23(33)16-28(24)35/h4-7,14,16,21,25-26,29H,8-13,15,17-19H2,1-3H3,(H,40,41)/t21-,25?,26?,29-/m0/s1
InChIKeyDXRNAZVQZBKAKG-PKISZUCKSA-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-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid (CID 138659779) is (2S)-2-[(3S)-4-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-4-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid is Cc1ccc(C[C@@H](C(=O)O)N2CCN(C(=O)C3CN(C4(C)CCOCC4)CC3c3ccc(F)cc3F)[C@@H](C)C2)c(F)c1.
What is the InChIKey of (2S)-2-[(3S)-4-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid?
The InChIKey is DXRNAZVQZBKAKG-PKISZUCKSA-N. The full InChI is InChI=1S/C32H40F3N3O4/c1-20-4-5-22(27(34)14-20)15-29(31(40)41)36-10-11-38(21(2)17-36)30(39)26-19-37(32(3)8-12-42-13-9-32)18-25(26)24-7-6-23(33)16-28(24)35/h4-7,14,16,21,25-26,29H,8-13,15,17-19H2,1-3H3,(H,40,41)/t21-,25?,26?,29-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid?
(2S)-2-[(3S)-4-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic 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-[4-(2,4-difluorophenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid is sourced from PubChem (CID 138659779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).