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

C22H27N3O4S — CID 135368777

IUPAC(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinoamino)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)/t18-,19+,22?
InChIKeyQOTGFPDEMKECPM-QIDMFYOTSA-N
MW429.54 g/mol
LogP1.81
Rot. Bonds8

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

(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 135368777) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinoamino)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-[(sulfinoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID135368777
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinoamino)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)/t18-,19+,22?
InChIKeyQOTGFPDEMKECPM-QIDMFYOTSA-N
XLogP1.81
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(sulfinoamino)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-[(sulfinoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (CID 135368777) is (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinoamino)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-[(sulfinoamino)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-[(sulfinoamino)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-[(sulfinoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is QOTGFPDEMKECPM-QIDMFYOTSA-N. 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)/t18-,19+,22?.
What are the key properties of (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 429.54 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 135368777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).