benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C31H29N5O6S2 — CID 10579878

IUPACbenzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(C#CCCO)=CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C31H29N5O6S2/c1-2-41-35-23(22-18-44-31(32)33-22)27(38)34-24-28(39)36-25(21(15-9-10-16-37)17-43-29(24)36)30(40)42-26(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,17-18,24-26,29,37H,2,10,16H2,1H3,(H2,32,33)(H,34,38)/b35-23-/t24-,25?,29-/m1/s1
InChIKeyDXRLSDSQNHTQAO-QBRVXYKDSA-N
MW631.74 g/mol
LogP2.84
Rot. Bonds10

About benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 10579878) has the molecular formula C31H29N5O6S2 and a molecular weight of 631.74 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
PubChem CID10579878
Molecular FormulaC31H29N5O6S2
Molecular Weight631.74 g/mol
Exact Mass631.16
IUPAC Namebenzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(C#CCCO)=CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C31H29N5O6S2/c1-2-41-35-23(22-18-44-31(32)33-22)27(38)34-24-28(39)36-25(21(15-9-10-16-37)17-43-29(24)36)30(40)42-26(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,17-18,24-26,29,37H,2,10,16H2,1H3,(H2,32,33)(H,34,38)/b35-23-/t24-,25?,29-/m1/s1
InChIKeyDXRLSDSQNHTQAO-QBRVXYKDSA-N
XLogP2.84
TPSA156.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate with MolForge

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Related Compounds

benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 139756686
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyimino-N-(1-methyl-2-oxo-4-sulfanylazetidin-3-yl)acetamide
CID 143301449
(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 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate
CID 14379567
benzhydryl (6R,7R)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 139697259
[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate
CID 131713549
benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88687485
benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54546596
benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88644828
benzhydryl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(3-hydroxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10817629
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 14721915
7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 169094002

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 10579878) is benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(C#CCCO)=CS[C@H]12)c1csc(N)n1.
What is the InChIKey of benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The InChIKey is DXRLSDSQNHTQAO-QBRVXYKDSA-N. The full InChI is InChI=1S/C31H29N5O6S2/c1-2-41-35-23(22-18-44-31(32)33-22)27(38)34-24-28(39)36-25(21(15-9-10-16-37)17-43-29(24)36)30(40)42-26(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,17-18,24-26,29,37H,2,10,16H2,1H3,(H2,32,33)(H,34,38)/b35-23-/t24-,25?,29-/m1/s1.
What are the key properties of benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 631.74 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 10579878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).