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

C22H36FN7O4 — CID 58000717

IUPAC(2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-2-ethyl-5-fluoropyrimidin-4-yl]amino]-N,N-dimethylbutanamide
SMILESCCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N[C@@H](CC)C(=O)N(C)C)n1
InChIInChI=1S/C22H36FN7O4/c1-5-16(22(33)29(3)4)24-19-18(23)20(26-17(6-2)25-19)27-28-21(32)15(12-30(34)13-31)11-14-9-7-8-10-14/h13-16,34H,5-12H2,1-4H3,(H,28,32)(H2,24,25,26,27)/t15-,16+/m1/s1
InChIKeyZMCNLCDBRUJQNR-CVEARBPZSA-N
MW481.57 g/mol
LogP1.94
Rot. Bonds13

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

(2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-2-ethyl-5-fluoropyrimidin-4-yl]amino]-N,N-dimethylbutanamide (PubChem CID 58000717) has the molecular formula C22H36FN7O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-2-ethyl-5-fluoropyrimidin-4-yl]amino]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-2-ethyl-5-fluoropyrimidin-4-yl]amino]-N,N-dimethylbutanamide
PubChem CID58000717
Molecular FormulaC22H36FN7O4
Molecular Weight481.57 g/mol
Exact Mass481.28
IUPAC Name(2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-2-ethyl-5-fluoropyrimidin-4-yl]amino]-N,N-dimethylbutanamide
SMILESCCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N[C@@H](CC)C(=O)N(C)C)n1
InChIInChI=1S/C22H36FN7O4/c1-5-16(22(33)29(3)4)24-19-18(23)20(26-17(6-2)25-19)27-28-21(32)15(12-30(34)13-31)11-14-9-7-8-10-14/h13-16,34H,5-12H2,1-4H3,(H,28,32)(H2,24,25,26,27)/t15-,16+/m1/s1
InChIKeyZMCNLCDBRUJQNR-CVEARBPZSA-N
XLogP1.94
TPSA139.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 51.94
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]-2-ethyl-5-fluoropyrimidin-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
[(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
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-(dimethylamino)-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 58000518
N-[(2R)-3-[2-[6-[(4aR,8aS)-4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000519

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-2-ethyl-5-fluoropyrimidin-4-yl]amino]-N,N-dimethylbutanamide?
The IUPAC name of (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-2-ethyl-5-fluoropyrimidin-4-yl]amino]-N,N-dimethylbutanamide (CID 58000717) is (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-2-ethyl-5-fluoropyrimidin-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]-2-ethyl-5-fluoropyrimidin-4-yl]amino]-N,N-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-2-ethyl-5-fluoropyrimidin-4-yl]amino]-N,N-dimethylbutanamide is CCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N[C@@H](CC)C(=O)N(C)C)n1.
What is the InChIKey of (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-2-ethyl-5-fluoropyrimidin-4-yl]amino]-N,N-dimethylbutanamide?
The InChIKey is ZMCNLCDBRUJQNR-CVEARBPZSA-N. The full InChI is InChI=1S/C22H36FN7O4/c1-5-16(22(33)29(3)4)24-19-18(23)20(26-17(6-2)25-19)27-28-21(32)15(12-30(34)13-31)11-14-9-7-8-10-14/h13-16,34H,5-12H2,1-4H3,(H,28,32)(H2,24,25,26,27)/t15-,16+/m1/s1.
What are the key properties of (2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-2-ethyl-5-fluoropyrimidin-4-yl]amino]-N,N-dimethylbutanamide?
(2S)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-2-ethyl-5-fluoropyrimidin-4-yl]amino]-N,N-dimethylbutanamide has a molecular weight of 481.57 g/mol, XLogP of 1.94, 13 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]-2-ethyl-5-fluoropyrimidin-4-yl]amino]-N,N-dimethylbutanamide is sourced from PubChem (CID 58000717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).