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

C25H32N6O4S — CID 53233014

IUPAC(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCC(C)Nc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C25H32N6O4S/c1-15(2)27-25-29-19(14-36-25)20-6-4-12-30(20)24(35)22(33)21(32)23(34)28-16(3)17-7-9-18(10-8-17)31-13-5-11-26-31/h5,7-11,13-16,20-22,32-33H,4,6,12H2,1-3H3,(H,27,29)(H,28,34)/t16-,20-,21-,22-/m1/s1
InChIKeySLXFUJBJUAFMPC-XUFNMVPLSA-N
MW512.64 g/mol
LogP2.41
Rot. Bonds9

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

(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 53233014) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID53233014
Molecular FormulaC25H32N6O4S
Molecular Weight512.64 g/mol
Exact Mass512.22
IUPAC Name(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCC(C)Nc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C25H32N6O4S/c1-15(2)27-25-29-19(14-36-25)20-6-4-12-30(20)24(35)22(33)21(32)23(34)28-16(3)17-7-9-18(10-8-17)31-13-5-11-26-31/h5,7-11,13-16,20-22,32-33H,4,6,12H2,1-3H3,(H,27,29)(H,28,34)/t16-,20-,21-,22-/m1/s1
InChIKeySLXFUJBJUAFMPC-XUFNMVPLSA-N
XLogP2.41
TPSA132.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-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-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 53233014) is (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is CC(C)Nc1nc([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-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is SLXFUJBJUAFMPC-XUFNMVPLSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-15(2)27-25-29-19(14-36-25)20-6-4-12-30(20)24(35)22(33)21(32)23(34)28-16(3)17-7-9-18(10-8-17)31-13-5-11-26-31/h5,7-11,13-16,20-22,32-33H,4,6,12H2,1-3H3,(H,27,29)(H,28,34)/t16-,20-,21-,22-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 512.64 g/mol, XLogP of 2.41, 9 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-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 53233014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).