(2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

C28H30N6O4S — CID 10280684

IUPAC(2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](c3cnccn3)C[C@@]2(Cc2cnc[nH]2)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C28H30N6O4S/c1-27(2,3)20-6-5-17(11-22(20)38-4)25(35)34-23(24-32-9-10-39-24)19(21-15-29-7-8-31-21)13-28(34,26(36)37)12-18-14-30-16-33-18/h5-11,14-16,19,23H,12-13H2,1-4H3,(H,30,33)(H,36,37)/t19-,23-,28+/m1/s1
InChIKeyQAJPRMUSWHPLHR-VZQQDINASA-N
MW546.65 g/mol
LogP4.40
Rot. Bonds7

About (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

(2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 10280684) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID10280684
Molecular FormulaC28H30N6O4S
Molecular Weight546.65 g/mol
Exact Mass546.20
IUPAC Name(2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](c3cnccn3)C[C@@]2(Cc2cnc[nH]2)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C28H30N6O4S/c1-27(2,3)20-6-5-17(11-22(20)38-4)25(35)34-23(24-32-9-10-39-24)19(21-15-29-7-8-31-21)13-28(34,26(36)37)12-18-14-30-16-33-18/h5-11,14-16,19,23H,12-13H2,1-4H3,(H,30,33)(H,36,37)/t19-,23-,28+/m1/s1
InChIKeyQAJPRMUSWHPLHR-VZQQDINASA-N
XLogP4.40
TPSA134.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 10280684) is (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](c3cnccn3)C[C@@]2(Cc2cnc[nH]2)C(=O)O)ccc1C(C)(C)C.
What is the InChIKey of (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is QAJPRMUSWHPLHR-VZQQDINASA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-27(2,3)20-6-5-17(11-22(20)38-4)25(35)34-23(24-32-9-10-39-24)19(21-15-29-7-8-31-21)13-28(34,26(36)37)12-18-14-30-16-33-18/h5-11,14-16,19,23H,12-13H2,1-4H3,(H,30,33)(H,36,37)/t19-,23-,28+/m1/s1.
What are the key properties of (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
(2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 546.65 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10280684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).