(3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C21H23N3O3S — CID 122078667

IUPAC(3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cccc(CSc2ccccn2)c1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C21H23N3O3S/c25-19(26)21-9-4-6-16(21)12-24(14-21)20(27)23-17-7-3-5-15(11-17)13-28-18-8-1-2-10-22-18/h1-3,5,7-8,10-11,16H,4,6,9,12-14H2,(H,23,27)(H,25,26)/t16-,21+/m0/s1
InChIKeyIXVDTOXTHMXIIZ-HRAATJIYSA-N
MW397.50 g/mol
LogP4.09
Rot. Bonds5

About (3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122078667) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122078667
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cccc(CSc2ccccn2)c1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C21H23N3O3S/c25-19(26)21-9-4-6-16(21)12-24(14-21)20(27)23-17-7-3-5-15(11-17)13-28-18-8-1-2-10-22-18/h1-3,5,7-8,10-11,16H,4,6,9,12-14H2,(H,23,27)(H,25,26)/t16-,21+/m0/s1
InChIKeyIXVDTOXTHMXIIZ-HRAATJIYSA-N
XLogP4.09
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[(3-pyridin-2-yloxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122085973
(3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076565
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086285
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3aS,6aR)-2-(pyridazin-4-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095165
(3aS,6aR)-2-[(3-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076112
(3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681943
(3aS,6aR)-2-[[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013625
(3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078445
(3aS,6aR)-2-[[3-(2-methylsulfonylethoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078598
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122078667) is (3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(Nc1cccc(CSc2ccccn2)c1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is IXVDTOXTHMXIIZ-HRAATJIYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-19(26)21-9-4-6-16(21)12-24(14-21)20(27)23-17-7-3-5-15(11-17)13-28-18-8-1-2-10-22-18/h1-3,5,7-8,10-11,16H,4,6,9,12-14H2,(H,23,27)(H,25,26)/t16-,21+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122078667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).