(2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

C21H29ClFN5O4 — CID 148925326

IUPAC(2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)NCc1nc(Cl)nc(N2C[C@H]3COC[C@H]3C2)c1F
InChIInChI=1S/C21H29ClFN5O4/c22-21-25-17(18(23)19(26-21)27-7-15-10-32-11-16(15)8-27)6-24-20(30)14(9-28(31)12-29)5-13-3-1-2-4-13/h12-16,31H,1-11H2,(H,24,30)/t14-,15-,16+/m1/s1
InChIKeyPKWKNVHRKDWCFR-OAGGEKHMSA-N
MW469.95 g/mol
LogP2.01
Rot. Bonds9

About (2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

(2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (PubChem CID 148925326) has the molecular formula C21H29ClFN5O4 and a molecular weight of 469.95 g/mol. Its IUPAC name is (2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
PubChem CID148925326
Molecular FormulaC21H29ClFN5O4
Molecular Weight469.95 g/mol
Exact Mass469.19
IUPAC Name(2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)NCc1nc(Cl)nc(N2C[C@H]3COC[C@H]3C2)c1F
InChIInChI=1S/C21H29ClFN5O4/c22-21-25-17(18(23)19(26-21)27-7-15-10-32-11-16(15)8-27)6-24-20(30)14(9-28(31)12-29)5-13-3-1-2-4-13/h12-16,31H,1-11H2,(H,24,30)/t14-,15-,16+/m1/s1
InChIKeyPKWKNVHRKDWCFR-OAGGEKHMSA-N
XLogP2.01
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[(2R)-3-[2-[6-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 87210565
(2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 159397565
(2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 159829698
(2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide
CID 149488302
(2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 158257250
(2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 162024781
(2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 159087849
(2R)-N-[[6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-fluoro-2-methylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 160900524
N-[3-[2-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 123567283
N-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 143803904
(2R)-N-[[6-(cyclobutylmethyl)-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 159905428
N-[(2R)-3-[2-[2-chloro-6-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000769

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (CID 148925326) is (2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCc1nc(Cl)nc(N2C[C@H]3COC[C@H]3C2)c1F.
What is the InChIKey of (2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is PKWKNVHRKDWCFR-OAGGEKHMSA-N. The full InChI is InChI=1S/C21H29ClFN5O4/c22-21-25-17(18(23)19(26-21)27-7-15-10-32-11-16(15)8-27)6-24-20(30)14(9-28(31)12-29)5-13-3-1-2-4-13/h12-16,31H,1-11H2,(H,24,30)/t14-,15-,16+/m1/s1.
What are the key properties of (2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
(2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 469.95 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 148925326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).