(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid

C35H43F2N3O3 — CID 134583899

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid
SMILESCCC[C@H]1CN([C@@H](Cc2ccc3ccccc3c2)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C35H43F2N3O3/c1-5-8-27-20-38(32(34(42)43)18-23-11-12-24-9-6-7-10-25(24)17-23)15-16-40(27)33(41)30-22-39(35(2,3)4)21-29(30)28-14-13-26(36)19-31(28)37/h6-7,9-14,17,19,27,29-30,32H,5,8,15-16,18,20-22H2,1-4H3,(H,42,43)/t27-,29-,30+,32-/m0/s1
InChIKeyFPSKGXUIOROROW-UMGNPTPLSA-N
MW591.74 g/mol
LogP5.94
Rot. Bonds8

About (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid

(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid (PubChem CID 134583899) has the molecular formula C35H43F2N3O3 and a molecular weight of 591.74 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid
PubChem CID134583899
Molecular FormulaC35H43F2N3O3
Molecular Weight591.74 g/mol
Exact Mass591.33
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid
SMILESCCC[C@H]1CN([C@@H](Cc2ccc3ccccc3c2)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C35H43F2N3O3/c1-5-8-27-20-38(32(34(42)43)18-23-11-12-24-9-6-7-10-25(24)17-23)15-16-40(27)33(41)30-22-39(35(2,3)4)21-29(30)28-14-13-26(36)19-31(28)37/h6-7,9-14,17,19,27,29-30,32H,5,8,15-16,18,20-22H2,1-4H3,(H,42,43)/t27-,29-,30+,32-/m0/s1
InChIKeyFPSKGXUIOROROW-UMGNPTPLSA-N
XLogP5.94
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid (CID 134583899) is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid is CCC[C@H]1CN([C@@H](Cc2ccc3ccccc3c2)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is FPSKGXUIOROROW-UMGNPTPLSA-N. The full InChI is InChI=1S/C35H43F2N3O3/c1-5-8-27-20-38(32(34(42)43)18-23-11-12-24-9-6-7-10-25(24)17-23)15-16-40(27)33(41)30-22-39(35(2,3)4)21-29(30)28-14-13-26(36)19-31(28)37/h6-7,9-14,17,19,27,29-30,32H,5,8,15-16,18,20-22H2,1-4H3,(H,42,43)/t27-,29-,30+,32-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid?
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 591.74 g/mol, XLogP of 5.94, 8 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-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-propylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 134583899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).