benzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C37H37ClN4O5S2 — CID 69444952

IUPACbenzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSCCNc3ccnc4cc(Cl)ccc34)CS[C@H]12
InChIInChI=1S/C37H37ClN4O5S2/c1-37(2,3)47-36(45)41-30-33(43)42-31(35(44)46-32(23-10-6-4-7-11-23)24-12-8-5-9-13-24)25(22-49-34(30)42)21-48-19-18-40-28-16-17-39-29-20-26(38)14-15-27(28)29/h4-17,20,30,32,34H,18-19,21-22H2,1-3H3,(H,39,40)(H,41,45)/t30-,34-/m1/s1
InChIKeyUNEUAKIICSTYIN-KAODMTDESA-N
MW717.31 g/mol
LogP7.43
Rot. Bonds11

About benzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 69444952) has the molecular formula C37H37ClN4O5S2 and a molecular weight of 717.31 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID69444952
Molecular FormulaC37H37ClN4O5S2
Molecular Weight717.31 g/mol
Exact Mass716.19
IUPAC Namebenzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSCCNc3ccnc4cc(Cl)ccc34)CS[C@H]12
InChIInChI=1S/C37H37ClN4O5S2/c1-37(2,3)47-36(45)41-30-33(43)42-31(35(44)46-32(23-10-6-4-7-11-23)24-12-8-5-9-13-24)25(22-49-34(30)42)21-48-19-18-40-28-16-17-39-29-20-26(38)14-15-27(28)29/h4-17,20,30,32,34H,18-19,21-22H2,1-3H3,(H,39,40)(H,41,45)/t30-,34-/m1/s1
InChIKeyUNEUAKIICSTYIN-KAODMTDESA-N
XLogP7.43
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.31
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzhydryl (6R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70147912
benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139680325
benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139680308
benzhydryl (6R)-3-[(E)-2-chloroethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88686871
benzhydryl (6R,7R)-3-[2-(6-ethoxycarbonylpyridazin-3-yl)sulfanylethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139680358
benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(Z)-3-phenoxyprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139650933
benzhydryl (6S,7R)-3-(chloromethyl)-7-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54314708
benzhydryl (6S,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-2-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67573165
benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-2-(2-methyl-3-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67816471
benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67861089
benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 163677304
benzhydryl (6R,7R)-7-acetamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69010787

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 69444952) is benzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSCCNc3ccnc4cc(Cl)ccc34)CS[C@H]12.
What is the InChIKey of benzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is UNEUAKIICSTYIN-KAODMTDESA-N. The full InChI is InChI=1S/C37H37ClN4O5S2/c1-37(2,3)47-36(45)41-30-33(43)42-31(35(44)46-32(23-10-6-4-7-11-23)24-12-8-5-9-13-24)25(22-49-34(30)42)21-48-19-18-40-28-16-17-39-29-20-26(38)14-15-27(28)29/h4-17,20,30,32,34H,18-19,21-22H2,1-3H3,(H,39,40)(H,41,45)/t30-,34-/m1/s1.
What are the key properties of benzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 717.31 g/mol, XLogP of 7.43, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-3-[2-[(7-chloroquinolin-4-yl)amino]ethylsulfanylmethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 69444952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).