methyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate

C21H23N3O6S — CID 54433994

IUPACmethyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)C(NC(=O)Cc2ccccc2)C1Sn1c(O)ccc1O
InChIInChI=1S/C21H23N3O6S/c1-12(2)18(21(29)30-3)23-19(28)17(20(23)31-24-15(26)9-10-16(24)27)22-14(25)11-13-7-5-4-6-8-13/h4-10,17,20,26-27H,11H2,1-3H3,(H,22,25)
InChIKeyWJLNNIXCJDHJKJ-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.76
Rot. Bonds7

About methyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate

methyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 54433994) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is methyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
PubChem CID54433994
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Namemethyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)C(NC(=O)Cc2ccccc2)C1Sn1c(O)ccc1O
InChIInChI=1S/C21H23N3O6S/c1-12(2)18(21(29)30-3)23-19(28)17(20(23)31-24-15(26)9-10-16(24)27)22-14(25)11-13-7-5-4-6-8-13/h4-10,17,20,26-27H,11H2,1-3H3,(H,22,25)
InChIKeyWJLNNIXCJDHJKJ-UHFFFAOYSA-N
XLogP1.76
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate (CID 54433994) is methyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate is COC(=O)C(=C(C)C)N1C(=O)C(NC(=O)Cc2ccccc2)C1Sn1c(O)ccc1O.
What is the InChIKey of methyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is WJLNNIXCJDHJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-12(2)18(21(29)30-3)23-19(28)17(20(23)31-24-15(26)9-10-16(24)27)22-14(25)11-13-7-5-4-6-8-13/h4-10,17,20,26-27H,11H2,1-3H3,(H,22,25).
What are the key properties of methyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
methyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 445.50 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 54433994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).