(2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide

C21H34FN7O4 — CID 58000719

IUPAC(2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide
SMILESCC[C@H](Nc1nc(C)nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F)C(=O)N(C)C
InChIInChI=1S/C21H34FN7O4/c1-5-16(21(32)28(3)4)25-18-17(22)19(24-13(2)23-18)26-27-20(31)15(11-29(33)12-30)10-14-8-6-7-9-14/h12,14-16,33H,5-11H2,1-4H3,(H,27,31)(H2,23,24,25,26)/t15-,16+/m1/s1
InChIKeyQTCKGHSVUMXJBN-CVEARBPZSA-N
MW467.55 g/mol
LogP1.69
Rot. Bonds12

About (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide

(2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide (PubChem CID 58000719) has the molecular formula C21H34FN7O4 and a molecular weight of 467.55 g/mol. Its IUPAC name is (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide
PubChem CID58000719
Molecular FormulaC21H34FN7O4
Molecular Weight467.55 g/mol
Exact Mass467.27
IUPAC Name(2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide
SMILESCC[C@H](Nc1nc(C)nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F)C(=O)N(C)C
InChIInChI=1S/C21H34FN7O4/c1-5-16(21(32)28(3)4)25-18-17(22)19(24-13(2)23-18)26-27-20(31)15(11-29(33)12-30)10-14-8-6-7-9-14/h12,14-16,33H,5-11H2,1-4H3,(H,27,31)(H2,23,24,25,26)/t15-,16+/m1/s1
InChIKeyQTCKGHSVUMXJBN-CVEARBPZSA-N
XLogP1.69
TPSA139.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide with MolForge

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Related Compounds

Lanopepden
CID 52918384
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)pyrimidin-4-yl]diazinane-3-carboxamide
CID 155563341
Cyclopentanepropanoic acid, a-[(formylhydroxyamino)methyl]-, 2-[5-fluoro-6-[(9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]-2-methyl-4-pyrimidinyl]hydrazide, (aR)-
CID 75953676
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[2-[methyl(6-methylheptyl)amino]ethylamino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 163665250
N-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide
CID 163670341
[(2R)-3-(2-{2-chloro-6-[(2R)-2,4-dimethyl-1-piperazinyl]-5-fluoro-4-pyrimidinyl}hydrazino)-2-(cyclopentylmethyl)-3-oxopropyl]hydroxyformamide
CID 25265770
N-[(2R)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000511
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 58000513
N-[(2R)-3-[2-(2-chloro-5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000514
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 58000515
N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000516
[(2R)-3-{2-[6-(1-azetidinyl)-2-ethyl-5-fluoro-4-pyrimidinyl]hydrazino}-2-(cyclopentylmethyl)-3-oxopropyl]hydroxyformamide
CID 58000517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide?
The IUPAC name of (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide (CID 58000719) is (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide is CC[C@H](Nc1nc(C)nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide?
The InChIKey is QTCKGHSVUMXJBN-CVEARBPZSA-N. The full InChI is InChI=1S/C21H34FN7O4/c1-5-16(21(32)28(3)4)25-18-17(22)19(24-13(2)23-18)26-27-20(31)15(11-29(33)12-30)10-14-8-6-7-9-14/h12,14-16,33H,5-11H2,1-4H3,(H,27,31)(H2,23,24,25,26)/t15-,16+/m1/s1.
What are the key properties of (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide?
(2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide has a molecular weight of 467.55 g/mol, XLogP of 1.69, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylbutanamide is sourced from PubChem (CID 58000719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).