(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid

C30H36F2N4O3 — CID 138659905

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccc(C#N)cc2)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C30H36F2N4O3/c1-19-16-34(27(29(38)39)13-20-5-7-21(15-33)8-6-20)11-12-36(19)28(37)25-18-35(30(2,3)4)17-24(25)23-10-9-22(31)14-26(23)32/h5-10,14,19,24-25,27H,11-13,16-18H2,1-4H3,(H,38,39)/t19-,24-,25+,27-/m0/s1
InChIKeyINMINKDFHUBYMQ-PAGJKFBLSA-N
MW538.64 g/mol
LogP3.88
Rot. Bonds6

About (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid

(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid (PubChem CID 138659905) has the molecular formula C30H36F2N4O3 and a molecular weight of 538.64 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid
PubChem CID138659905
Molecular FormulaC30H36F2N4O3
Molecular Weight538.64 g/mol
Exact Mass538.28
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccc(C#N)cc2)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C30H36F2N4O3/c1-19-16-34(27(29(38)39)13-20-5-7-21(15-33)8-6-20)11-12-36(19)28(37)25-18-35(30(2,3)4)17-24(25)23-10-9-22(31)14-26(23)32/h5-10,14,19,24-25,27H,11-13,16-18H2,1-4H3,(H,38,39)/t19-,24-,25+,27-/m0/s1
InChIKeyINMINKDFHUBYMQ-PAGJKFBLSA-N
XLogP3.88
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic 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-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid (CID 138659905) is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid is C[C@H]1CN([C@@H](Cc2ccc(C#N)cc2)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-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid?
The InChIKey is INMINKDFHUBYMQ-PAGJKFBLSA-N. The full InChI is InChI=1S/C30H36F2N4O3/c1-19-16-34(27(29(38)39)13-20-5-7-21(15-33)8-6-20)11-12-36(19)28(37)25-18-35(30(2,3)4)17-24(25)23-10-9-22(31)14-26(23)32/h5-10,14,19,24-25,27H,11-13,16-18H2,1-4H3,(H,38,39)/t19-,24-,25+,27-/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-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid?
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid has a molecular weight of 538.64 g/mol, XLogP of 3.88, 6 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)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyanophenyl)propanoic acid is sourced from PubChem (CID 138659905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).