(2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid

C34H41F2N3O3 — CID 134583891

IUPAC(2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid
SMILESC[C@@H]1CN([C@@H](Cc2ccc3ccccc3c2)C(=O)O)C[C@H](C)N1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C34H41F2N3O3/c1-21-17-37(31(33(41)42)15-23-10-11-24-8-6-7-9-25(24)14-23)18-22(2)39(21)32(40)29-20-38(34(3,4)5)19-28(29)27-13-12-26(35)16-30(27)36/h6-14,16,21-22,28-29,31H,15,17-20H2,1-5H3,(H,41,42)/t21-,22+,28-,29+,31-/m0/s1
InChIKeyFALDOGCTVHBPFH-DWEDVGLDSA-N
MW577.72 g/mol
LogP5.55
Rot. Bonds6

About (2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid

(2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid (PubChem CID 134583891) has the molecular formula C34H41F2N3O3 and a molecular weight of 577.72 g/mol. Its IUPAC name is (2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid
PubChem CID134583891
Molecular FormulaC34H41F2N3O3
Molecular Weight577.72 g/mol
Exact Mass577.31
IUPAC Name(2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid
SMILESC[C@@H]1CN([C@@H](Cc2ccc3ccccc3c2)C(=O)O)C[C@H](C)N1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C34H41F2N3O3/c1-21-17-37(31(33(41)42)15-23-10-11-24-8-6-7-9-25(24)14-23)18-22(2)39(21)32(40)29-20-38(34(3,4)5)19-28(29)27-13-12-26(35)16-30(27)36/h6-14,16,21-22,28-29,31H,15,17-20H2,1-5H3,(H,41,42)/t21-,22+,28-,29+,31-/m0/s1
InChIKeyFALDOGCTVHBPFH-DWEDVGLDSA-N
XLogP5.55
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid (CID 134583891) is (2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid is C[C@@H]1CN([C@@H](Cc2ccc3ccccc3c2)C(=O)O)C[C@H](C)N1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of (2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is FALDOGCTVHBPFH-DWEDVGLDSA-N. The full InChI is InChI=1S/C34H41F2N3O3/c1-21-17-37(31(33(41)42)15-23-10-11-24-8-6-7-9-25(24)14-23)18-22(2)39(21)32(40)29-20-38(34(3,4)5)19-28(29)27-13-12-26(35)16-30(27)36/h6-14,16,21-22,28-29,31H,15,17-20H2,1-5H3,(H,41,42)/t21-,22+,28-,29+,31-/m0/s1.
What are the key properties of (2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid?
(2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 577.72 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,5S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 134583891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).