(5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

C21H28N2O3S2 — CID 59980344

IUPAC(5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C)=C(S[C@H]3CCN(C[C@H](O)c4ccccc4)C3)S[C@H]12
InChIInChI=1S/C21H28N2O3S2/c1-3-16(24)18-19(26)23-13(2)21(28-20(18)23)27-15-9-10-22(11-15)12-17(25)14-7-5-4-6-8-14/h4-8,15-18,20,24-25H,3,9-12H2,1-2H3/t15-,16-,17-,18+,20+/m0/s1
InChIKeyXXFAOLYEVZGOIL-KVIJGQROSA-N
MW420.60 g/mol
LogP3.02
Rot. Bonds7

About (5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

(5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 59980344) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID59980344
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name(5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C)=C(S[C@H]3CCN(C[C@H](O)c4ccccc4)C3)S[C@H]12
InChIInChI=1S/C21H28N2O3S2/c1-3-16(24)18-19(26)23-13(2)21(28-20(18)23)27-15-9-10-22(11-15)12-17(25)14-7-5-4-6-8-14/h4-8,15-18,20,24-25H,3,9-12H2,1-2H3/t15-,16-,17-,18+,20+/m0/s1
InChIKeyXXFAOLYEVZGOIL-KVIJGQROSA-N
XLogP3.02
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 59980344) is (5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is CC[C@H](O)[C@@H]1C(=O)N2C(C)=C(S[C@H]3CCN(C[C@H](O)c4ccccc4)C3)S[C@H]12.
What is the InChIKey of (5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is XXFAOLYEVZGOIL-KVIJGQROSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-3-16(24)18-19(26)23-13(2)21(28-20(18)23)27-15-9-10-22(11-15)12-17(25)14-7-5-4-6-8-14/h4-8,15-18,20,24-25H,3,9-12H2,1-2H3/t15-,16-,17-,18+,20+/m0/s1.
What are the key properties of (5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
(5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 420.60 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 59980344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).