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

C29H31FN6O4S — CID 54582833

IUPAC(2R,3R)-4-[(2R)-2-[5-(4-fluorophenyl)-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-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(-c2ccc(F)cc2)s1
InChIInChI=1S/C29H31FN6O4S/c1-17(18-8-12-21(13-9-18)36-16-4-14-32-36)33-27(39)24(37)25(38)28(40)35-15-3-5-22(35)23-26(41-29(31-2)34-23)19-6-10-20(30)11-7-19/h4,6-14,16-17,22,24-25,37-38H,3,5,15H2,1-2H3,(H,31,34)(H,33,39)/t17-,22-,24-,25-/m1/s1
InChIKeyBBNUOLZUSOKOOD-WOVIWESZSA-N
MW578.67 g/mol
LogP3.44
Rot. Bonds9

About (2R,3R)-4-[(2R)-2-[5-(4-fluorophenyl)-2-(methylamino)-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-[5-(4-fluorophenyl)-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54582833) has the molecular formula C29H31FN6O4S and a molecular weight of 578.67 g/mol. Its IUPAC name is (2R,3R)-4-[(2R)-2-[5-(4-fluorophenyl)-2-(methylamino)-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-[5-(4-fluorophenyl)-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID54582833
Molecular FormulaC29H31FN6O4S
Molecular Weight578.67 g/mol
Exact Mass578.21
IUPAC Name(2R,3R)-4-[(2R)-2-[5-(4-fluorophenyl)-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-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(-c2ccc(F)cc2)s1
InChIInChI=1S/C29H31FN6O4S/c1-17(18-8-12-21(13-9-18)36-16-4-14-32-36)33-27(39)24(37)25(38)28(40)35-15-3-5-22(35)23-26(41-29(31-2)34-23)19-6-10-20(30)11-7-19/h4,6-14,16-17,22,24-25,37-38H,3,5,15H2,1-2H3,(H,31,34)(H,33,39)/t17-,22-,24-,25-/m1/s1
InChIKeyBBNUOLZUSOKOOD-WOVIWESZSA-N
XLogP3.44
TPSA132.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R)-4-[(2R)-2-[5-(4-fluorophenyl)-2-(methylamino)-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-[5-(4-fluorophenyl)-2-(methylamino)-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-[5-(4-fluorophenyl)-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54582833) is (2R,3R)-4-[(2R)-2-[5-(4-fluorophenyl)-2-(methylamino)-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-[5-(4-fluorophenyl)-2-(methylamino)-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-[5-(4-fluorophenyl)-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-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(-c2ccc(F)cc2)s1.
What is the InChIKey of (2R,3R)-4-[(2R)-2-[5-(4-fluorophenyl)-2-(methylamino)-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 BBNUOLZUSOKOOD-WOVIWESZSA-N. The full InChI is InChI=1S/C29H31FN6O4S/c1-17(18-8-12-21(13-9-18)36-16-4-14-32-36)33-27(39)24(37)25(38)28(40)35-15-3-5-22(35)23-26(41-29(31-2)34-23)19-6-10-20(30)11-7-19/h4,6-14,16-17,22,24-25,37-38H,3,5,15H2,1-2H3,(H,31,34)(H,33,39)/t17-,22-,24-,25-/m1/s1.
What are the key properties of (2R,3R)-4-[(2R)-2-[5-(4-fluorophenyl)-2-(methylamino)-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-[5-(4-fluorophenyl)-2-(methylamino)-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 578.67 g/mol, XLogP of 3.44, 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-[5-(4-fluorophenyl)-2-(methylamino)-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 54582833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).