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

C22H26N3O4S- — CID 135368776

IUPAC(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESO=C(CN1C[C@@H]2CC(O)(Cc3ccccc3)C[C@@H]2C1)c1ccc(CNS(=O)[O-])cn1
InChIInChI=1S/C22H27N3O4S/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/h1-7,11,18-19,24,27H,8-10,12-15H2,(H,28,29)/p-1/t18-,19+,22?
InChIKeyQOTGFPDEMKECPM-QIDMFYOTSA-M
MW428.53 g/mol
LogP1.46
Rot. Bonds8

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

(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 135368776) has the molecular formula C22H26N3O4S- and a molecular weight of 428.53 g/mol. Its IUPAC name is (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-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-oxo-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID135368776
Molecular FormulaC22H26N3O4S-
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESO=C(CN1C[C@@H]2CC(O)(Cc3ccccc3)C[C@@H]2C1)c1ccc(CNS(=O)[O-])cn1
InChIInChI=1S/C22H27N3O4S/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/h1-7,11,18-19,24,27H,8-10,12-15H2,(H,28,29)/p-1/t18-,19+,22?
InChIKeyQOTGFPDEMKECPM-QIDMFYOTSA-M
XLogP1.46
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-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-oxo-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (CID 135368776) is (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-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-oxo-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-oxo-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole is O=C(CN1C[C@@H]2CC(O)(Cc3ccccc3)C[C@@H]2C1)c1ccc(CNS(=O)[O-])cn1.
What is the InChIKey of (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is QOTGFPDEMKECPM-QIDMFYOTSA-M. The full InChI is InChI=1S/C22H27N3O4S/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/h1-7,11,18-19,24,27H,8-10,12-15H2,(H,28,29)/p-1/t18-,19+,22?.
What are the key properties of (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 428.53 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 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-oxo-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 135368776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).