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

C24H30N6O4S — CID 54583850

IUPAC(2R,3R)-2,3-dihydroxy-4-[2-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCNc1nc(C2(C)CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C24H30N6O4S/c1-15(16-6-8-17(9-7-16)30-13-5-11-26-30)27-21(33)19(31)20(32)22(34)29-12-4-10-24(29,2)18-14-35-23(25-3)28-18/h5-9,11,13-15,19-20,31-32H,4,10,12H2,1-3H3,(H,25,28)(H,27,33)/t15-,19-,20-,24?/m1/s1
InChIKeyUVUCYVLTGAIXNQ-MQWYCCBPSA-N
MW498.61 g/mol
LogP1.81
Rot. Bonds8

About (2R,3R)-2,3-dihydroxy-4-[2-methyl-2-[2-(methylamino)-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-[2-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54583850) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-[2-methyl-2-[2-(methylamino)-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-[2-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID54583850
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC Name(2R,3R)-2,3-dihydroxy-4-[2-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCNc1nc(C2(C)CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C24H30N6O4S/c1-15(16-6-8-17(9-7-16)30-13-5-11-26-30)27-21(33)19(31)20(32)22(34)29-12-4-10-24(29,2)18-14-35-23(25-3)28-18/h5-9,11,13-15,19-20,31-32H,4,10,12H2,1-3H3,(H,25,28)(H,27,33)/t15-,19-,20-,24?/m1/s1
InChIKeyUVUCYVLTGAIXNQ-MQWYCCBPSA-N
XLogP1.81
TPSA132.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R)-2,3-dihydroxy-4-[2-methyl-2-[2-(methylamino)-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-[2-methyl-2-[2-(methylamino)-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-[2-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54583850) is (2R,3R)-2,3-dihydroxy-4-[2-methyl-2-[2-(methylamino)-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-[2-methyl-2-[2-(methylamino)-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-[2-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is CNc1nc(C2(C)CCCN2C(=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-[2-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is UVUCYVLTGAIXNQ-MQWYCCBPSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-15(16-6-8-17(9-7-16)30-13-5-11-26-30)27-21(33)19(31)20(32)22(34)29-12-4-10-24(29,2)18-14-35-23(25-3)28-18/h5-9,11,13-15,19-20,31-32H,4,10,12H2,1-3H3,(H,25,28)(H,27,33)/t15-,19-,20-,24?/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-[2-methyl-2-[2-(methylamino)-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-[2-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 498.61 g/mol, XLogP of 1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-4-[2-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 54583850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).