[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C36H43N5O8S — CID 57329972

IUPAC[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)C[C@H]3CN(C(=O)OC[C@@H]4CCCN4C(=O)OCc4ccccc4)C[C@H]3C2)CC1
InChIInChI=1S/C36H43N5O8S/c1-25-16-27(19-37)9-10-32(25)28-11-14-40(15-12-28)50(46,47)24-36(33(42)38-45)17-29-20-39(21-30(29)18-36)34(43)49-23-31-8-5-13-41(31)35(44)48-22-26-6-3-2-4-7-26/h2-4,6-7,9-11,16,29-31,45H,5,8,12-15,17-18,20-24H2,1H3,(H,38,42)/t29-,30+,31-,36?/m0/s1
InChIKeyFFDUIRSYEOWZLM-JTPOJCOOSA-N
MW705.83 g/mol
LogP4.06
Rot. Bonds9

About [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 57329972) has the molecular formula C36H43N5O8S and a molecular weight of 705.83 g/mol. Its IUPAC name is [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID57329972
Molecular FormulaC36H43N5O8S
Molecular Weight705.83 g/mol
Exact Mass705.28
IUPAC Name[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)C[C@H]3CN(C(=O)OC[C@@H]4CCCN4C(=O)OCc4ccccc4)C[C@H]3C2)CC1
InChIInChI=1S/C36H43N5O8S/c1-25-16-27(19-37)9-10-32(25)28-11-14-40(15-12-28)50(46,47)24-36(33(42)38-45)17-29-20-39(21-30(29)18-36)34(43)49-23-31-8-5-13-41(31)35(44)48-22-26-6-3-2-4-7-26/h2-4,6-7,9-11,16,29-31,45H,5,8,12-15,17-18,20-24H2,1H3,(H,38,42)/t29-,30+,31-,36?/m0/s1
InChIKeyFFDUIRSYEOWZLM-JTPOJCOOSA-N
XLogP4.06
TPSA169.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.83
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

(3aR,6aR)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxycarbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 141263312
[(2R)-2-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 4-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 87803517
[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 141263315
(1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 11684846
(1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 73005375
2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide
CID 18379485
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
CID 177494316
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
[(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate
CID 87979284
benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
CID 47002984

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 57329972) is [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is Cc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)C[C@H]3CN(C(=O)OC[C@@H]4CCCN4C(=O)OCc4ccccc4)C[C@H]3C2)CC1.
What is the InChIKey of [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is FFDUIRSYEOWZLM-JTPOJCOOSA-N. The full InChI is InChI=1S/C36H43N5O8S/c1-25-16-27(19-37)9-10-32(25)28-11-14-40(15-12-28)50(46,47)24-36(33(42)38-45)17-29-20-39(21-30(29)18-36)34(43)49-23-31-8-5-13-41(31)35(44)48-22-26-6-3-2-4-7-26/h2-4,6-7,9-11,16,29-31,45H,5,8,12-15,17-18,20-24H2,1H3,(H,38,42)/t29-,30+,31-,36?/m0/s1.
What are the key properties of [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 705.83 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 57329972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).