methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate

C26H25N3O5S2 — CID 23049534

IUPACmethyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate
SMILESC=C(C)C(C(=O)OC)N1C(=O)C(NC(=O)COc2ccccc2)C1SSc1ccc2ccccc2n1
InChIInChI=1S/C26H25N3O5S2/c1-16(2)23(26(32)33-3)29-24(31)22(28-20(30)15-34-18-10-5-4-6-11-18)25(29)36-35-21-14-13-17-9-7-8-12-19(17)27-21/h4-14,22-23,25H,1,15H2,2-3H3,(H,28,30)
InChIKeyIBSOWNAWFRBRIV-UHFFFAOYSA-N
MW523.64 g/mol
LogP3.82
Rot. Bonds10

About methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate

methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate (PubChem CID 23049534) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate
PubChem CID23049534
Molecular FormulaC26H25N3O5S2
Molecular Weight523.64 g/mol
Exact Mass523.12
IUPAC Namemethyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate
SMILESC=C(C)C(C(=O)OC)N1C(=O)C(NC(=O)COc2ccccc2)C1SSc1ccc2ccccc2n1
InChIInChI=1S/C26H25N3O5S2/c1-16(2)23(26(32)33-3)29-24(31)22(28-20(30)15-34-18-10-5-4-6-11-18)25(29)36-35-21-14-13-17-9-7-8-12-19(17)27-21/h4-14,22-23,25H,1,15H2,2-3H3,(H,28,30)
InChIKeyIBSOWNAWFRBRIV-UHFFFAOYSA-N
XLogP3.82
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid
CID 54063759
benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate
CID 21398298
2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid
CID 88716645
(4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 151725407
methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate
CID 88750825
2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 57183167
benzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 173435680
1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid
CID 13071358
2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 70604280
methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate
CID 7306493
methyl (E)-3-hydroxy-2-[(2R,3R)-2-methylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 54679882
(4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 54717799

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate?
The IUPAC name of methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate (CID 23049534) is methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate.
What is the SMILES notation for methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate?
The canonical SMILES for methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate is C=C(C)C(C(=O)OC)N1C(=O)C(NC(=O)COc2ccccc2)C1SSc1ccc2ccccc2n1.
What is the InChIKey of methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate?
The InChIKey is IBSOWNAWFRBRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-16(2)23(26(32)33-3)29-24(31)22(28-20(30)15-34-18-10-5-4-6-11-18)25(29)36-35-21-14-13-17-9-7-8-12-19(17)27-21/h4-14,22-23,25H,1,15H2,2-3H3,(H,28,30).
What are the key properties of methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate?
methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate has a molecular weight of 523.64 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate is sourced from PubChem (CID 23049534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).