(3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide

C25H33N5O5S — CID 57328927

IUPAC(3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide
SMILESCc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)C[C@H]3CN(C(=O)N(C)C)C[C@H]3C2)CC1
InChIInChI=1S/C25H33N5O5S/c1-17-10-18(13-26)4-5-22(17)19-6-8-30(9-7-19)36(34,35)16-25(23(31)27-33)11-20-14-29(15-21(20)12-25)24(32)28(2)3/h4-6,10,20-21,33H,7-9,11-12,14-16H2,1-3H3,(H,27,31)/t20-,21+,25?
InChIKeyNNGAWMMVXIDGQY-KEVCNVLYSA-N
MW515.64 g/mol
LogP1.80
Rot. Bonds5

About (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide

(3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide (PubChem CID 57328927) has the molecular formula C25H33N5O5S and a molecular weight of 515.64 g/mol. Its IUPAC name is (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name(3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide
PubChem CID57328927
Molecular FormulaC25H33N5O5S
Molecular Weight515.64 g/mol
Exact Mass515.22
IUPAC Name(3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide
SMILESCc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)C[C@H]3CN(C(=O)N(C)C)C[C@H]3C2)CC1
InChIInChI=1S/C25H33N5O5S/c1-17-10-18(13-26)4-5-22(17)19-6-8-30(9-7-19)36(34,35)16-25(23(31)27-33)11-20-14-29(15-21(20)12-25)24(32)28(2)3/h4-6,10,20-21,33H,7-9,11-12,14-16H2,1-3H3,(H,27,31)/t20-,21+,25?
InChIKeyNNGAWMMVXIDGQY-KEVCNVLYSA-N
XLogP1.80
TPSA134.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide with MolForge

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Related Compounds

[(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
(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
oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 73049103
2-[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-methoxyethyl)acetamide
CID 68649341
(1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 11684846
[(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 44580109
4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid
CID 90898289
(2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 11363711
4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide
CID 103916503
2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide
CID 18379485
4-(4-amino-3-ethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106998996

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide?
The IUPAC name of (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide (CID 57328927) is (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide.
What is the SMILES notation for (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide?
The canonical SMILES for (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide is Cc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)C[C@H]3CN(C(=O)N(C)C)C[C@H]3C2)CC1.
What is the InChIKey of (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide?
The InChIKey is NNGAWMMVXIDGQY-KEVCNVLYSA-N. The full InChI is InChI=1S/C25H33N5O5S/c1-17-10-18(13-26)4-5-22(17)19-6-8-30(9-7-19)36(34,35)16-25(23(31)27-33)11-20-14-29(15-21(20)12-25)24(32)28(2)3/h4-6,10,20-21,33H,7-9,11-12,14-16H2,1-3H3,(H,27,31)/t20-,21+,25?.
What are the key properties of (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide?
(3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide has a molecular weight of 515.64 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 57328927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).