benzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C44H38N4O9S — CID 70635861

IUPACbenzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(NC(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(=O)Cc3ccccc3)CS[C@H]12)C1=CCC=CC1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C44H38N4O9S/c49-35(25-28-13-5-1-6-14-28)34-27-58-42-37(41(51)47(42)38(34)43(52)57-39(31-17-9-3-10-18-31)32-19-11-4-12-20-32)45-40(50)36(30-15-7-2-8-16-30)46-44(53)56-26-29-21-23-33(24-22-29)48(54)55/h1-7,9-14,16-24,36-37,39,42H,8,15,25-27H2,(H,45,50)(H,46,53)/t36?,37?,42-/m1/s1
InChIKeyMOADIMZBQMSEMO-PROLVNMQSA-N
MW798.87 g/mol
LogP6.26
Rot. Bonds14

About benzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70635861) has the molecular formula C44H38N4O9S and a molecular weight of 798.87 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70635861
Molecular FormulaC44H38N4O9S
Molecular Weight798.87 g/mol
Exact Mass798.24
IUPAC Namebenzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(NC(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(=O)Cc3ccccc3)CS[C@H]12)C1=CCC=CC1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C44H38N4O9S/c49-35(25-28-13-5-1-6-14-28)34-27-58-42-37(41(51)47(42)38(34)43(52)57-39(31-17-9-3-10-18-31)32-19-11-4-12-20-32)45-40(50)36(30-15-7-2-8-16-30)46-44(53)56-26-29-21-23-33(24-22-29)48(54)55/h1-7,9-14,16-24,36-37,39,42H,8,15,25-27H2,(H,45,50)(H,46,53)/t36?,37?,42-/m1/s1
InChIKeyMOADIMZBQMSEMO-PROLVNMQSA-N
XLogP6.26
TPSA174.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.87
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzhydryl (6S)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54082388
benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70636782
(4-nitrophenyl)methyl (6R)-3-(dimethylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632488
benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70636067
(4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70406969
(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70627949
(4-nitrophenyl)methyl (6S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54079747
benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54096359
(4-nitrophenyl)methyl (6S)-3-morpholin-4-yl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54116311
O-[(4-nitrophenyl)methyl] (6R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 131716168
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139755044
(4-nitrophenyl)methyl (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54438019

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70635861) is benzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(NC(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(=O)Cc3ccccc3)CS[C@H]12)C1=CCC=CC1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is MOADIMZBQMSEMO-PROLVNMQSA-N. The full InChI is InChI=1S/C44H38N4O9S/c49-35(25-28-13-5-1-6-14-28)34-27-58-42-37(41(51)47(42)38(34)43(52)57-39(31-17-9-3-10-18-31)32-19-11-4-12-20-32)45-40(50)36(30-15-7-2-8-16-30)46-44(53)56-26-29-21-23-33(24-22-29)48(54)55/h1-7,9-14,16-24,36-37,39,42H,8,15,25-27H2,(H,45,50)(H,46,53)/t36?,37?,42-/m1/s1.
What are the key properties of benzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 798.87 g/mol, XLogP of 6.26, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70635861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).