(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C24H30N6O4S — CID 54586736

IUPAC(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(C)s1
InChIInChI=1S/C24H30N6O4S/c1-14(16-7-9-17(10-8-16)30-13-5-11-26-30)27-22(33)20(31)21(32)23(34)29-12-4-6-18(29)19-15(2)35-24(25-3)28-19/h5,7-11,13-14,18,20-21,31-32H,4,6,12H2,1-3H3,(H,25,28)(H,27,33)/t14-,18-,20-,21-/m1/s1
InChIKeyMPAFFZGRAQCJND-CVDLLHPYSA-N
MW498.61 g/mol
LogP1.94
Rot. Bonds8

About (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methyl-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-[(2R)-2-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54586736) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methyl-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-[(2R)-2-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID54586736
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC Name(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(C)s1
InChIInChI=1S/C24H30N6O4S/c1-14(16-7-9-17(10-8-16)30-13-5-11-26-30)27-22(33)20(31)21(32)23(34)29-12-4-6-18(29)19-15(2)35-24(25-3)28-19/h5,7-11,13-14,18,20-21,31-32H,4,6,12H2,1-3H3,(H,25,28)(H,27,33)/t14-,18-,20-,21-/m1/s1
InChIKeyMPAFFZGRAQCJND-CVDLLHPYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methyl-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-[(2R)-2-[5-methyl-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-[(2R)-2-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54586736) is (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methyl-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-[(2R)-2-[5-methyl-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-[(2R)-2-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(C)s1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is MPAFFZGRAQCJND-CVDLLHPYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-14(16-7-9-17(10-8-16)30-13-5-11-26-30)27-22(33)20(31)21(32)23(34)29-12-4-6-18(29)19-15(2)35-24(25-3)28-19/h5,7-11,13-14,18,20-21,31-32H,4,6,12H2,1-3H3,(H,25,28)(H,27,33)/t14-,18-,20-,21-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methyl-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-[(2R)-2-[5-methyl-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 1.94, 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-[(2R)-2-[5-methyl-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 54586736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).