(2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide

C23H36FN7O4S — CID 163928887

IUPAC(2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCSc1nc(NNC(=O)[C@H](CCC2CCCC2)CN(O)C=O)c(F)c(N2CCC[C@H]2C(=O)N(C)C)n1
InChIInChI=1S/C23H36FN7O4S/c1-29(2)22(34)17-9-6-12-31(17)20-18(24)19(25-23(26-20)36-3)27-28-21(33)16(13-30(35)14-32)11-10-15-7-4-5-8-15/h14-17,35H,4-13H2,1-3H3,(H,28,33)(H,25,26,27)/t16-,17+/m1/s1
InChIKeyRGYVTIBISULLBP-SJORKVTESA-N
MW525.65 g/mol
LogP2.27
Rot. Bonds12

About (2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 163928887) has the molecular formula C23H36FN7O4S and a molecular weight of 525.65 g/mol. Its IUPAC name is (2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID163928887
Molecular FormulaC23H36FN7O4S
Molecular Weight525.65 g/mol
Exact Mass525.25
IUPAC Name(2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCSc1nc(NNC(=O)[C@H](CCC2CCCC2)CN(O)C=O)c(F)c(N2CCC[C@H]2C(=O)N(C)C)n1
InChIInChI=1S/C23H36FN7O4S/c1-29(2)22(34)17-9-6-12-31(17)20-18(24)19(25-23(26-20)36-3)27-28-21(33)16(13-30(35)14-32)11-10-15-7-4-5-8-15/h14-17,35H,4-13H2,1-3H3,(H,28,33)(H,25,26,27)/t16-,17+/m1/s1
InChIKeyRGYVTIBISULLBP-SJORKVTESA-N
XLogP2.27
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 58000530
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 58000684
N-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 87209899
N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide
CID 163513318
N-[(2R)-2-[[[6-(cyclobutylamino)-5-fluoro-2-methylpyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide
CID 163576394
N-[(2S)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 87210092
N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000703
N-[(2S)-3-[2-[6-(azetidin-1-yl)-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 87209974
N-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 143803878
N-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 87209913
N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 87210178
N-[(2R)-3-[2-[2-chloro-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 87210043

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 163928887) is (2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide is CSc1nc(NNC(=O)[C@H](CCC2CCCC2)CN(O)C=O)c(F)c(N2CCC[C@H]2C(=O)N(C)C)n1.
What is the InChIKey of (2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is RGYVTIBISULLBP-SJORKVTESA-N. The full InChI is InChI=1S/C23H36FN7O4S/c1-29(2)22(34)17-9-6-12-31(17)20-18(24)19(25-23(26-20)36-3)27-28-21(33)16(13-30(35)14-32)11-10-15-7-4-5-8-15/h14-17,35H,4-13H2,1-3H3,(H,28,33)(H,25,26,27)/t16-,17+/m1/s1.
What are the key properties of (2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 2.27, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163928887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).