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

C31H38ClF2N3O4 — CID 134583828

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-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)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C31H38ClF2N3O4/c1-19-3-4-21(27(33)13-19)14-29(31(39)40)35-9-10-37(20(2)16-35)30(38)26-18-36(23-7-11-41-12-8-23)17-25(26)24-6-5-22(32)15-28(24)34/h3-6,13,15,20,23,25-26,29H,7-12,14,16-18H2,1-2H3,(H,39,40)/t20-,25-,26+,29-/m0/s1
InChIKeyPZRIXOAEIPPDAC-PJBRVGGZSA-N
MW590.11 g/mol
LogP4.35
Rot. Bonds7

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

(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid (PubChem CID 134583828) has the molecular formula C31H38ClF2N3O4 and a molecular weight of 590.11 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid
PubChem CID134583828
Molecular FormulaC31H38ClF2N3O4
Molecular Weight590.11 g/mol
Exact Mass589.25
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-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)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C31H38ClF2N3O4/c1-19-3-4-21(27(33)13-19)14-29(31(39)40)35-9-10-37(20(2)16-35)30(38)26-18-36(23-7-11-41-12-8-23)17-25(26)24-6-5-22(32)15-28(24)34/h3-6,13,15,20,23,25-26,29H,7-12,14,16-18H2,1-2H3,(H,39,40)/t20-,25-,26+,29-/m0/s1
InChIKeyPZRIXOAEIPPDAC-PJBRVGGZSA-N
XLogP4.35
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.11
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid (CID 134583828) is (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-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-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-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)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)c(F)c1.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid?
The InChIKey is PZRIXOAEIPPDAC-PJBRVGGZSA-N. The full InChI is InChI=1S/C31H38ClF2N3O4/c1-19-3-4-21(27(33)13-19)14-29(31(39)40)35-9-10-37(20(2)16-35)30(38)26-18-36(23-7-11-41-12-8-23)17-25(26)24-6-5-22(32)15-28(24)34/h3-6,13,15,20,23,25-26,29H,7-12,14,16-18H2,1-2H3,(H,39,40)/t20-,25-,26+,29-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid?
(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid has a molecular weight of 590.11 g/mol, XLogP of 4.35, 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-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid is sourced from PubChem (CID 134583828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).