(2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid

C24H28N3O10PS — CID 174923529

IUPAC(2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)[C@H](/N=C/c3ccco3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.C[C@@H]1O[C@@H]1P(=O)(O)O
InChIInChI=1S/C21H21N3O6S.C3H7O4P/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13;1-2-3(7-2)8(4,5)6/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29);2-3H,1H3,(H2,4,5,6)/b22-10+;/t14-,15-,16+,19-;2-,3+/m10/s1
InChIKeyIUOOXUZEMGFDGO-XPJMJBQOSA-N
MW581.54 g/mol
LogP1.69
Rot. Bonds7

About (2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid

(2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid (PubChem CID 174923529) has the molecular formula C24H28N3O10PS and a molecular weight of 581.54 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
PubChem CID174923529
Molecular FormulaC24H28N3O10PS
Molecular Weight581.54 g/mol
Exact Mass581.12
IUPAC Name(2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)[C@H](/N=C/c3ccco3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.C[C@@H]1O[C@@H]1P(=O)(O)O
InChIInChI=1S/C21H21N3O6S.C3H7O4P/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13;1-2-3(7-2)8(4,5)6/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29);2-3H,1H3,(H2,4,5,6)/b22-10+;/t14-,15-,16+,19-;2-,3+/m10/s1
InChIKeyIUOOXUZEMGFDGO-XPJMJBQOSA-N
XLogP1.69
TPSA202.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.54
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid?
The IUPAC name of (2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid (CID 174923529) is (2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid.
What is the SMILES notation for (2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid?
The canonical SMILES for (2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid is CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](/N=C/c3ccco3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.C[C@@H]1O[C@@H]1P(=O)(O)O.
What is the InChIKey of (2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid?
The InChIKey is IUOOXUZEMGFDGO-XPJMJBQOSA-N. The full InChI is InChI=1S/C21H21N3O6S.C3H7O4P/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13;1-2-3(7-2)8(4,5)6/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29);2-3H,1H3,(H2,4,5,6)/b22-10+;/t14-,15-,16+,19-;2-,3+/m10/s1.
What are the key properties of (2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid?
(2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid has a molecular weight of 581.54 g/mol, XLogP of 1.69, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid is sourced from PubChem (CID 174923529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).