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

C25H32N6O4S — CID 54581923

IUPAC(2R,3R)-4-[(2R,4R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]-4-methylpyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCCNc1nc([C@H]2C[C@@H](C)CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C25H32N6O4S/c1-4-26-25-29-19(14-36-25)20-12-15(2)13-30(20)24(35)22(33)21(32)23(34)28-16(3)17-6-8-18(9-7-17)31-11-5-10-27-31/h5-11,14-16,20-22,32-33H,4,12-13H2,1-3H3,(H,26,29)(H,28,34)/t15-,16-,20-,21-,22-/m1/s1
InChIKeySCBKQDHXBDGKCY-ZMWUJFKZSA-N
MW512.64 g/mol
LogP2.27
Rot. Bonds9

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

(2R,3R)-4-[(2R,4R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]-4-methylpyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54581923) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is (2R,3R)-4-[(2R,4R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]-4-methylpyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-[(2R,4R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]-4-methylpyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID54581923
Molecular FormulaC25H32N6O4S
Molecular Weight512.64 g/mol
Exact Mass512.22
IUPAC Name(2R,3R)-4-[(2R,4R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]-4-methylpyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCCNc1nc([C@H]2C[C@@H](C)CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C25H32N6O4S/c1-4-26-25-29-19(14-36-25)20-12-15(2)13-30(20)24(35)22(33)21(32)23(34)28-16(3)17-6-8-18(9-7-17)31-11-5-10-27-31/h5-11,14-16,20-22,32-33H,4,12-13H2,1-3H3,(H,26,29)(H,28,34)/t15-,16-,20-,21-,22-/m1/s1
InChIKeySCBKQDHXBDGKCY-ZMWUJFKZSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2r,3r)-2,3-Dihydroxy-4-{(2r)-2-[2-(Methylamino)-5-(Methylsulfonyl)-1,3-Thiazol-4-Yl]pyrrolidin-1-Yl}-4-Oxo-N-{(1r)-1-[4-(1h-Pyrazol-1-Yl)phenyl]ethyl}butanamide
CID 51035425
(2R,3R)-4-((R)-2-amino-5-(2-(ethylamino)thiazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6(7H)-yl)-N-((R)-1-(4-(cyclopenta-2,4-dienyl)phenyl)ethyl)-2,3-dihydroxy-4-oxobutanamide
CID 53233128
(2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)-2,3-dihydroxy-4-((R)-2-(2-(methylamino)thiazol-4-yl)-2,5-dihydro-1H-pyrrol-1-yl)-4-oxobutanamide
CID 54582835
(2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)-2,3-dihydroxy-4-((1R,3R,5R)-3-(2-(methylamino)thiazol-4-yl)-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxobutanamide
CID 54582836
(2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)-2,3-dihydroxy-4-((R)-1-(2-(methylamino)thiazol-4-yl)isoindolin-2-yl)-4-oxobutanamide
CID 54587769
(2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)-4-((R)-2-(5-(4-fluorophenyl)-2-(methylamino)thiazol-4-yl)pyrrolidin-1-yl)-2,3-dihydroxy-4-oxobutanamide
CID 54582833
(2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)-4-((R)-2-(2-(2-fluorophenylamino)thiazol-4-yl)pyrrolidin-1-yl)-2,3-dihydroxy-4-oxobutanamide
CID 54587745
(2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)-2,3-dihydroxy-4-((R)-2-(2-(methylamino)thiazol-4-yl)pyrrolidin-1-yl)-4-oxobutanamide
CID 53232907
(2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)-4-((R)-2-(2-(ethylamino)thiazol-4-yl)pyrrolidin-1-yl)-2,3-dihydroxy-4-oxobutanamide
CID 53232908
(2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)-2,3-dihydroxy-4-((R)-2-(2-(isopropylamino)thiazol-4-yl)pyrrolidin-1-yl)-4-oxobutanamide
CID 53233014
(2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)-2,3-dihydroxy-4-oxo-4-((R)-2-(2-(pyridin-3-ylamino)thiazol-4-yl)pyrrolidin-1-yl)butanamide
CID 54581886
(2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)-4-((R)-4,4-difluoro-2-(2-(methylamino)thiazol-4-yl)pyrrolidin-1-yl)-2,3-dihydroxy-4-oxobutanamide
CID 54581924

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(2R,4R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]-4-methylpyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-4-[(2R,4R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]-4-methylpyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54581923) is (2R,3R)-4-[(2R,4R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]-4-methylpyrrolidin-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,4R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]-4-methylpyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-4-[(2R,4R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]-4-methylpyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is CCNc1nc([C@H]2C[C@@H](C)CN2C(=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,4R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]-4-methylpyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is SCBKQDHXBDGKCY-ZMWUJFKZSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-4-26-25-29-19(14-36-25)20-12-15(2)13-30(20)24(35)22(33)21(32)23(34)28-16(3)17-6-8-18(9-7-17)31-11-5-10-27-31/h5-11,14-16,20-22,32-33H,4,12-13H2,1-3H3,(H,26,29)(H,28,34)/t15-,16-,20-,21-,22-/m1/s1.
What are the key properties of (2R,3R)-4-[(2R,4R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]-4-methylpyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-4-[(2R,4R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]-4-methylpyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 512.64 g/mol, XLogP of 2.27, 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,4R)-2-[2-(ethylamino)-1,3-thiazol-4-yl]-4-methylpyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 54581923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).