(2S)-2-[(3S)-4-[(3S,4R)-1-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid

C32H35F2N3O4 — CID 138659793

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-1-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid
SMILESCC[C@H]1CN([C@@H](Cc2ccc3ccccc3c2)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)=O)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C32H35F2N3O4/c1-3-25-17-35(30(32(40)41)15-21-8-9-22-6-4-5-7-23(22)14-21)12-13-37(25)31(39)28-19-36(20(2)38)18-27(28)26-11-10-24(33)16-29(26)34/h4-11,14,16,25,27-28,30H,3,12-13,15,17-19H2,1-2H3,(H,40,41)/t25-,27-,28+,30-/m0/s1
InChIKeyUIFAYROBYLDLPV-HRLCWXNKSA-N
MW563.65 g/mol
LogP4.30
Rot. Bonds7

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

(2S)-2-[(3S)-4-[(3S,4R)-1-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid (PubChem CID 138659793) has the molecular formula C32H35F2N3O4 and a molecular weight of 563.65 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-1-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-1-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid
PubChem CID138659793
Molecular FormulaC32H35F2N3O4
Molecular Weight563.65 g/mol
Exact Mass563.26
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-1-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid
SMILESCC[C@H]1CN([C@@H](Cc2ccc3ccccc3c2)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)=O)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C32H35F2N3O4/c1-3-25-17-35(30(32(40)41)15-21-8-9-22-6-4-5-7-23(22)14-21)12-13-37(25)31(39)28-19-36(20(2)38)18-27(28)26-11-10-24(33)16-29(26)34/h4-11,14,16,25,27-28,30H,3,12-13,15,17-19H2,1-2H3,(H,40,41)/t25-,27-,28+,30-/m0/s1
InChIKeyUIFAYROBYLDLPV-HRLCWXNKSA-N
XLogP4.30
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3S)-4-[(3S,4R)-1-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-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-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid (CID 138659793) is (2S)-2-[(3S)-4-[(3S,4R)-1-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-1-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-1-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid is CC[C@H]1CN([C@@H](Cc2ccc3ccccc3c2)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)=O)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-1-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is UIFAYROBYLDLPV-HRLCWXNKSA-N. The full InChI is InChI=1S/C32H35F2N3O4/c1-3-25-17-35(30(32(40)41)15-21-8-9-22-6-4-5-7-23(22)14-21)12-13-37(25)31(39)28-19-36(20(2)38)18-27(28)26-11-10-24(33)16-29(26)34/h4-11,14,16,25,27-28,30H,3,12-13,15,17-19H2,1-2H3,(H,40,41)/t25-,27-,28+,30-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-1-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid?
(2S)-2-[(3S)-4-[(3S,4R)-1-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 563.65 g/mol, XLogP of 4.30, 7 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-acetyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 138659793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).