(3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one

C40H36N2O2S4 — CID 10842473

IUPAC(3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one
SMILESCCS[C@@]1(SS[C@]2(SCC)C(=O)N(Cc3ccccc3)[C@@H]2C#Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1C#Cc1ccccc1
InChIInChI=1S/C40H36N2O2S4/c1-3-45-39(35(27-25-31-17-9-5-10-18-31)41(37(39)43)29-33-21-13-7-14-22-33)47-48-40(46-4-2)36(28-26-32-19-11-6-12-20-32)42(38(40)44)30-34-23-15-8-16-24-34/h5-24,35-36H,3-4,29-30H2,1-2H3/t35-,36-,39+,40+/m1/s1
InChIKeyPUKUIEDSWZVGFO-JFDQHVTASA-N
MW705.01 g/mol
LogP8.19
Rot. Bonds11

About (3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one

(3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one (PubChem CID 10842473) has the molecular formula C40H36N2O2S4 and a molecular weight of 705.01 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one
PubChem CID10842473
Molecular FormulaC40H36N2O2S4
Molecular Weight705.01 g/mol
Exact Mass704.17
IUPAC Name(3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one
SMILESCCS[C@@]1(SS[C@]2(SCC)C(=O)N(Cc3ccccc3)[C@@H]2C#Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1C#Cc1ccccc1
InChIInChI=1S/C40H36N2O2S4/c1-3-45-39(35(27-25-31-17-9-5-10-18-31)41(37(39)43)29-33-21-13-7-14-22-33)47-48-40(46-4-2)36(28-26-32-19-11-6-12-20-32)42(38(40)44)30-34-23-15-8-16-24-34/h5-24,35-36H,3-4,29-30H2,1-2H3/t35-,36-,39+,40+/m1/s1
InChIKeyPUKUIEDSWZVGFO-JFDQHVTASA-N
XLogP8.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.01
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

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1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
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1-benzyl-4-phenylazetidin-2-one;ethane
CID 91301101
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CID 10081669
3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one
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(3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one
CID 10735858
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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one (CID 10842473) is (3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one is CCS[C@@]1(SS[C@]2(SCC)C(=O)N(Cc3ccccc3)[C@@H]2C#Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1C#Cc1ccccc1.
What is the InChIKey of (3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one?
The InChIKey is PUKUIEDSWZVGFO-JFDQHVTASA-N. The full InChI is InChI=1S/C40H36N2O2S4/c1-3-45-39(35(27-25-31-17-9-5-10-18-31)41(37(39)43)29-33-21-13-7-14-22-33)47-48-40(46-4-2)36(28-26-32-19-11-6-12-20-32)42(38(40)44)30-34-23-15-8-16-24-34/h5-24,35-36H,3-4,29-30H2,1-2H3/t35-,36-,39+,40+/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one?
(3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one has a molecular weight of 705.01 g/mol, XLogP of 8.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one is sourced from PubChem (CID 10842473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).