(2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid

C32H40N4O3 — CID 10165317

IUPAC(2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2ccc(N(C)C)cc2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H40N4O3/c1-21(2)18-32(30(38)39)19-26(27-20-33-16-17-34-27)28(22-10-14-25(15-11-22)35(6)7)36(32)29(37)23-8-12-24(13-9-23)31(3,4)5/h8-17,20-21,26,28H,18-19H2,1-7H3,(H,38,39)/t26-,28+,32+/m1/s1
InChIKeyQZUFUCKBIUIAOE-LNGZGTQPSA-N
MW528.70 g/mol
LogP6.08
Rot. Bonds7

About (2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 10165317) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
PubChem CID10165317
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC Name(2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2ccc(N(C)C)cc2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H40N4O3/c1-21(2)18-32(30(38)39)19-26(27-20-33-16-17-34-27)28(22-10-14-25(15-11-22)35(6)7)36(32)29(37)23-8-12-24(13-9-23)31(3,4)5/h8-17,20-21,26,28H,18-19H2,1-7H3,(H,38,39)/t26-,28+,32+/m1/s1
InChIKeyQZUFUCKBIUIAOE-LNGZGTQPSA-N
XLogP6.08
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid (CID 10165317) is (2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid is CC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2ccc(N(C)C)cc2)N1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is QZUFUCKBIUIAOE-LNGZGTQPSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-21(2)18-32(30(38)39)19-26(27-20-33-16-17-34-27)28(22-10-14-25(15-11-22)35(6)7)36(32)29(37)23-8-12-24(13-9-23)31(3,4)5/h8-17,20-21,26,28H,18-19H2,1-7H3,(H,38,39)/t26-,28+,32+/m1/s1.
What are the key properties of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 528.70 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-5-[4-(dimethylamino)phenyl]-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10165317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).