(2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C25H33N3O5 — CID 178168143

IUPAC(2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC=CC(=O)N1CCN([C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(=O)[C@@H]1CC(C)C
InChIInChI=1S/C25H33N3O5/c1-4-22(29)26-13-14-28(23(30)20(26)15-17(2)3)21(16-18-9-6-5-7-10-18)24(31)27-12-8-11-19(27)25(32)33/h4-7,9-10,17,19-21H,1,8,11-16H2,2-3H3,(H,32,33)/t19-,20-,21-/m0/s1
InChIKeyNNGWAVZVLVCBHS-ACRUOGEOSA-N
MW455.56 g/mol
LogP1.94
Rot. Bonds8

About (2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 178168143) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID178168143
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name(2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC=CC(=O)N1CCN([C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(=O)[C@@H]1CC(C)C
InChIInChI=1S/C25H33N3O5/c1-4-22(29)26-13-14-28(23(30)20(26)15-17(2)3)21(16-18-9-6-5-7-10-18)24(31)27-12-8-11-19(27)25(32)33/h4-7,9-10,17,19-21H,1,8,11-16H2,2-3H3,(H,32,33)/t19-,20-,21-/m0/s1
InChIKeyNNGWAVZVLVCBHS-ACRUOGEOSA-N
XLogP1.94
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
(2R)-1-[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71407969
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
1-[(2R)-3-phenyl-2-(propan-2-ylsulfamoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 67652168
(2R)-1-[(2R)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 51694121
(2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 70520069
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 102296394
(2R)-1-[(5R)-2,5-dibenzyl-6-oxo-6-pyrrolidin-1-ylhexanoyl]pyrrolidine-2-carboxylic acid
CID 140994321
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053
(2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid
CID 178167421
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 178168143) is (2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is C=CC(=O)N1CCN([C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(=O)[C@@H]1CC(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NNGWAVZVLVCBHS-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-4-22(29)26-13-14-28(23(30)20(26)15-17(2)3)21(16-18-9-6-5-7-10-18)24(31)27-12-8-11-19(27)25(32)33/h4-7,9-10,17,19-21H,1,8,11-16H2,2-3H3,(H,32,33)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 455.56 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 178168143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).