(2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C23H27N5O4S — CID 54586704

IUPAC(2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C23H27N5O4S/c1-14(16-6-8-17(9-7-16)28-12-4-10-24-28)25-22(31)20(29)21(30)23(32)27-11-3-5-19(27)18-13-33-15(2)26-18/h4,6-10,12-14,19-21,29-30H,3,5,11H2,1-2H3,(H,25,31)/t14-,19-,20-,21-/m1/s1
InChIKeyGJMGFBGQFASNQQ-AVQSHMDHSA-N
MW469.57 g/mol
LogP1.90
Rot. Bonds7

About (2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54586704) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID54586704
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name(2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C23H27N5O4S/c1-14(16-6-8-17(9-7-16)28-12-4-10-24-28)25-22(31)20(29)21(30)23(32)27-11-3-5-19(27)18-13-33-15(2)26-18/h4,6-10,12-14,19-21,29-30H,3,5,11H2,1-2H3,(H,25,31)/t14-,19-,20-,21-/m1/s1
InChIKeyGJMGFBGQFASNQQ-AVQSHMDHSA-N
XLogP1.90
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54586704) is (2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is Cc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is GJMGFBGQFASNQQ-AVQSHMDHSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-14(16-6-8-17(9-7-16)28-12-4-10-24-28)25-22(31)20(29)21(30)23(32)27-11-3-5-19(27)18-13-33-15(2)26-18/h4,6-10,12-14,19-21,29-30H,3,5,11H2,1-2H3,(H,25,31)/t14-,19-,20-,21-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 469.57 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 54586704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).