(6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H23N5O14P2S2 — CID 57133720

IUPAC(6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(NC(=O)CC(P(=O)(O)O)P(=O)(O)O)n1
InChIInChI=1S/C19H23N5O14P2S2/c1-7(25)38-4-8-5-41-17-13(16(28)24(17)14(8)18(29)30)22-15(27)12(23-37-2)9-6-42-19(20-9)21-10(26)3-11(39(31,32)33)40(34,35)36/h6,11,13,17H,3-5H2,1-2H3,(H,22,27)(H,29,30)(H,20,21,26)(H2,31,32,33)(H2,34,35,36)/t13-,17+/m1/s1
InChIKeyFGUZJWLNVCUAHD-DYVFJYSZSA-N
MW671.50 g/mol
LogP-1.19
Rot. Bonds12

About (6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57133720) has the molecular formula C19H23N5O14P2S2 and a molecular weight of 671.50 g/mol. Its IUPAC name is (6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57133720
Molecular FormulaC19H23N5O14P2S2
Molecular Weight671.50 g/mol
Exact Mass671.02
IUPAC Name(6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(NC(=O)CC(P(=O)(O)O)P(=O)(O)O)n1
InChIInChI=1S/C19H23N5O14P2S2/c1-7(25)38-4-8-5-41-17-13(16(28)24(17)14(8)18(29)30)22-15(27)12(23-37-2)9-6-42-19(20-9)21-10(26)3-11(39(31,32)33)40(34,35)36/h6,11,13,17H,3-5H2,1-2H3,(H,22,27)(H,29,30)(H,20,21,26)(H2,31,32,33)(H2,34,35,36)/t13-,17+/m1/s1
InChIKeyFGUZJWLNVCUAHD-DYVFJYSZSA-N
XLogP-1.19
TPSA291.65 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.50
LogP ≤ 5-1.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87875977
(6R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12784203
(6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54328939
(6R,7R)-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13457838
(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 59659957
(6R)-7-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131713958
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131715929
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88667329
(6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54504442
(6R,7R)-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88651897
(7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 123570208
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 131713147

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57133720) is (6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(NC(=O)CC(P(=O)(O)O)P(=O)(O)O)n1.
What is the InChIKey of (6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is FGUZJWLNVCUAHD-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H23N5O14P2S2/c1-7(25)38-4-8-5-41-17-13(16(28)24(17)14(8)18(29)30)22-15(27)12(23-37-2)9-6-42-19(20-9)21-10(26)3-11(39(31,32)33)40(34,35)36/h6,11,13,17H,3-5H2,1-2H3,(H,22,27)(H,29,30)(H,20,21,26)(H2,31,32,33)(H2,34,35,36)/t13-,17+/m1/s1.
What are the key properties of (6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 671.50 g/mol, XLogP of -1.19, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-3-(acetyloxymethyl)-7-[[2-[2-(3,3-diphosphonopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57133720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).