(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

C36H42N4O8S — CID 141263312

IUPAC(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
SMILESCc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)O)C[C@H]3CN(C(=O)OC[C@@H]4CCCN4C(=O)OCc4ccccc4)C[C@@H]3C2)CC1
InChIInChI=1S/C36H42N4O8S/c1-25-16-27(19-37)9-10-32(25)28-11-14-39(15-12-28)49(45,46)24-36(33(41)42)17-29-20-38(21-30(29)18-36)34(43)48-23-31-8-5-13-40(31)35(44)47-22-26-6-3-2-4-7-26/h2-4,6-7,9-11,16,29-31H,5,8,12-15,17-18,20-24H2,1H3,(H,41,42)/t29-,30-,31-/m0/s1
InChIKeyHKRNFZCBMBXSFS-CHQNGUEUSA-N
MW690.82 g/mol
LogP4.64
Rot. Bonds9

About (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

(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 (PubChem CID 141263312) has the molecular formula C36H42N4O8S and a molecular weight of 690.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID141263312
Molecular FormulaC36H42N4O8S
Molecular Weight690.82 g/mol
Exact Mass690.27
IUPAC Name(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
SMILESCc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)O)C[C@H]3CN(C(=O)OC[C@@H]4CCCN4C(=O)OCc4ccccc4)C[C@@H]3C2)CC1
InChIInChI=1S/C36H42N4O8S/c1-25-16-27(19-37)9-10-32(25)28-11-14-39(15-12-28)49(45,46)24-36(33(41)42)17-29-20-38(21-30(29)18-36)34(43)48-23-31-8-5-13-40(31)35(44)47-22-26-6-3-2-4-7-26/h2-4,6-7,9-11,16,29-31H,5,8,12-15,17-18,20-24H2,1H3,(H,41,42)/t29-,30-,31-/m0/s1
InChIKeyHKRNFZCBMBXSFS-CHQNGUEUSA-N
XLogP4.64
TPSA157.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.82
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 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
[(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
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
2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide
CID 18379485
benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
CID 47002984
benzyl (2R)-2-(methoxymethoxymethyl)piperidine-1-carboxylate
CID 129394028
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
benzyl 2-(2-hydroxyethoxymethyl)piperidine-1-carboxylate
CID 66563825
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)O)C[C@H]3CN(C(=O)OC[C@@H]4CCCN4C(=O)OCc4ccccc4)C[C@@H]3C2)CC1.
What is the InChIKey of (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?
The InChIKey is HKRNFZCBMBXSFS-CHQNGUEUSA-N. The full InChI is InChI=1S/C36H42N4O8S/c1-25-16-27(19-37)9-10-32(25)28-11-14-39(15-12-28)49(45,46)24-36(33(41)42)17-29-20-38(21-30(29)18-36)34(43)48-23-31-8-5-13-40(31)35(44)47-22-26-6-3-2-4-7-26/h2-4,6-7,9-11,16,29-31H,5,8,12-15,17-18,20-24H2,1H3,(H,41,42)/t29-,30-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 690.82 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 141263312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).