benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C30H26N6O7S2 — CID 173358686

IUPACbenzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCON=C(C(=O)NC1C(=O)N2CC(C(=O)OC(c3ccccc3)c3ccccc3)(c3c(N)c(=O)c3=O)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C30H26N6O7S2/c1-42-35-20(17-12-44-29(32)33-17)25(39)34-21-26(40)36-13-30(14-45-27(21)36,18-19(31)23(38)22(18)37)28(41)43-24(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,21,24,27H,13-14,31H2,1H3,(H2,32,33)(H,34,39)/t21?,27-,30?/m1/s1
InChIKeyMTALPLWYWKTXAQ-CSLSLHETSA-N
MW646.71 g/mol
LogP0.92
Rot. Bonds9

About benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173358686) has the molecular formula C30H26N6O7S2 and a molecular weight of 646.71 g/mol. Its IUPAC name is benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID173358686
Molecular FormulaC30H26N6O7S2
Molecular Weight646.71 g/mol
Exact Mass646.13
IUPAC Namebenzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCON=C(C(=O)NC1C(=O)N2CC(C(=O)OC(c3ccccc3)c3ccccc3)(c3c(N)c(=O)c3=O)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C30H26N6O7S2/c1-42-35-20(17-12-44-29(32)33-17)25(39)34-21-26(40)36-13-30(14-45-27(21)36,18-19(31)23(38)22(18)37)28(41)43-24(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,21,24,27H,13-14,31H2,1H3,(H2,32,33)(H,34,39)/t21?,27-,30?/m1/s1
InChIKeyMTALPLWYWKTXAQ-CSLSLHETSA-N
XLogP0.92
TPSA196.37 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Related Compounds

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173358699
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173434679
benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173371471
(6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173452550
2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173439361
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173108910
1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173406550
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173420566
benzhydryl (6S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88669399
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173333984
benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173413441
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173147490

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173358686) is benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CON=C(C(=O)NC1C(=O)N2CC(C(=O)OC(c3ccccc3)c3ccccc3)(c3c(N)c(=O)c3=O)CS[C@H]12)c1csc(N)n1.
What is the InChIKey of benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is MTALPLWYWKTXAQ-CSLSLHETSA-N. The full InChI is InChI=1S/C30H26N6O7S2/c1-42-35-20(17-12-44-29(32)33-17)25(39)34-21-26(40)36-13-30(14-45-27(21)36,18-19(31)23(38)22(18)37)28(41)43-24(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,21,24,27H,13-14,31H2,1H3,(H2,32,33)(H,34,39)/t21?,27-,30?/m1/s1.
What are the key properties of benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 646.71 g/mol, XLogP of 0.92, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173358686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).