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

C24H30N6O4S — CID 53232908

IUPAC(2R,3R)-4-[(2R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCCNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C24H30N6O4S/c1-3-25-24-28-18(14-35-24)19-6-4-12-29(19)23(34)21(32)20(31)22(33)27-15(2)16-7-9-17(10-8-16)30-13-5-11-26-30/h5,7-11,13-15,19-21,31-32H,3-4,6,12H2,1-2H3,(H,25,28)(H,27,33)/t15-,19-,20-,21-/m1/s1
InChIKeyAZHITYDBWVREAF-NMSZZDKCSA-N
MW498.61 g/mol
LogP2.02
Rot. Bonds9

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

(2R,3R)-4-[(2R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 53232908) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is (2R,3R)-4-[(2R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-[(2R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID53232908
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC Name(2R,3R)-4-[(2R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCCNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C24H30N6O4S/c1-3-25-24-28-18(14-35-24)19-6-4-12-29(19)23(34)21(32)20(31)22(33)27-15(2)16-7-9-17(10-8-16)30-13-5-11-26-30/h5,7-11,13-15,19-21,31-32H,3-4,6,12H2,1-2H3,(H,25,28)(H,27,33)/t15-,19-,20-,21-/m1/s1
InChIKeyAZHITYDBWVREAF-NMSZZDKCSA-N
XLogP2.02
TPSA132.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R)-4-[(2R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-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)-4-[(2R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-4-[(2R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 53232908) is (2R,3R)-4-[(2R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-4-[(2R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-4-[(2R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is CCNc1nc([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)-4-[(2R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is AZHITYDBWVREAF-NMSZZDKCSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-3-25-24-28-18(14-35-24)19-6-4-12-29(19)23(34)21(32)20(31)22(33)27-15(2)16-7-9-17(10-8-16)30-13-5-11-26-30/h5,7-11,13-15,19-21,31-32H,3-4,6,12H2,1-2H3,(H,25,28)(H,27,33)/t15-,19-,20-,21-/m1/s1.
What are the key properties of (2R,3R)-4-[(2R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-4-[(2R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 498.61 g/mol, XLogP of 2.02, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[(2R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 53232908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).