(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole

C22H28N3O4S- — CID 135368807

IUPAC(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESO=S([O-])NCc1ccc(C(O)CN2C[C@@H]3CC(O)(Cc4ccccc4)C[C@@H]3C2)nc1
InChIInChI=1S/C22H29N3O4S/c26-21(20-7-6-17(11-23-20)12-24-30(28)29)15-25-13-18-9-22(27,10-19(18)14-25)8-16-4-2-1-3-5-16/h1-7,11,18-19,21,24,26-27H,8-10,12-15H2,(H,28,29)/p-1/t18-,19+,21?,22?
InChIKeyGATCXKFEPRIIOM-IVCWUUCSSA-M
MW430.55 g/mol
LogP1.31
Rot. Bonds8

About (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole

(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 135368807) has the molecular formula C22H28N3O4S- and a molecular weight of 430.55 g/mol. Its IUPAC name is (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID135368807
Molecular FormulaC22H28N3O4S-
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC Name(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESO=S([O-])NCc1ccc(C(O)CN2C[C@@H]3CC(O)(Cc4ccccc4)C[C@@H]3C2)nc1
InChIInChI=1S/C22H29N3O4S/c26-21(20-7-6-17(11-23-20)12-24-30(28)29)15-25-13-18-9-22(27,10-19(18)14-25)8-16-4-2-1-3-5-16/h1-7,11,18-19,21,24,26-27H,8-10,12-15H2,(H,28,29)/p-1/t18-,19+,21?,22?
InChIKeyGATCXKFEPRIIOM-IVCWUUCSSA-M
XLogP1.31
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole with MolForge

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Related Compounds

1-(1-Methyl-1H-pyrrol-2-yl)-2-phenyl-2-piperidin-1-yl-ethanol
CID 11231451
rac-(3aR,5r,6aS)-5-(4-fluorobenzy)-2-(2-hydroxy-2-(5-hydroxypyridin-2-yl)ethyl)octahydrocyclo-penta[c]pyrrol-5-ol
CID 117979492
(3aR,5R,6aS)-5-(4-fluorobenzyl)-2-((R)-2-hydroxy-2-(5-hydroxypyridin-2-yl)ethyl)octahydrocyclo-penta[c]pyrrol-5-ol
CID 117979500
rac-6-{2-[(3aR,5R,6aS)-5-[(2,6-difluorophenyl)methyl]-5-hydroxy-octahydrocyclopenta[c] pyrrol-2-yl]-1-hydroxyethyl}pyridin-3-ol
CID 117979657
(3aR,5S,6aS)-5-(4-fluorobenzyl)-2-((S)-2-hydroxy-2-(5-hydroxypyridin-2-yl)ethyl)octahydrocyclo-penta[c]pyrrol-5-ol
CID 117979827
rac-(3aR,5r,6aS)-5-(4-fluoro-2-methylbenzyl)-2-(2-hydroxy-2-(5-hydroxypyridin-2-yl)ethyl)octahydrocyclo-penta[c]pyrrol-5-ol
CID 117979829
rac-(3aR,5r,6aS)-5-(2,4-difluorobenzyl)-2-(2-hydroxy-2-(5-hydroxypyridin-2-yl)ethyl)octahydrocyclo-penta[c]pyrrol-5-ol
CID 117979949
rac-(3aR,5r,6aS)-5-(2,3-difluorobenzyl)-2-(2-hydroxy-2-(5-hydroxypyridin-2-yl)ethyl)octahydrocyclo-penta[c]pyrrol-5-ol
CID 117979953
Rac-5-(2-fluorobenzyl)-2-(2-hydroxy-2-(5-hydroxypyridin-2-yl)ethyl)octahydrocyclo-penta[c]pyrrol-5-olyl)ethanone
CID 118297733
rac-(3aR,5r,6aS)-2-(2-hydroxy-2-(4-hydroxyphenyl)ethyl)-5-(pyridin-2-ylmethyl)octahydrocyclo-penta[c]pyrrol-5-ol
CID 117979566
rac-(3aR,5r,6aS)-5-benzyl-2-(2-hydroxy-2-(5-hydroxypyridin-2-yl)ethyl)octahydrocyclo-penta[c]pyrrol-5-ol
CID 117979640
(3aR,5S,6aS)-5-benzyl-2-((S)-2-hydroxy-2-(5-hydroxypyridin-2-yl)ethyl)octahydrocyclo-penta[c]pyrrol-5-ol
CID 117979747

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (CID 135368807) is (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole is O=S([O-])NCc1ccc(C(O)CN2C[C@@H]3CC(O)(Cc4ccccc4)C[C@@H]3C2)nc1.
What is the InChIKey of (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is GATCXKFEPRIIOM-IVCWUUCSSA-M. The full InChI is InChI=1S/C22H29N3O4S/c26-21(20-7-6-17(11-23-20)12-24-30(28)29)15-25-13-18-9-22(27,10-19(18)14-25)8-16-4-2-1-3-5-16/h1-7,11,18-19,21,24,26-27H,8-10,12-15H2,(H,28,29)/p-1/t18-,19+,21?,22?.
What are the key properties of (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 430.55 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 135368807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).