benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide

C49H52BrN5O10S — CID 173319400

IUPACbenzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C3CCN(Cc4ccc[n+](CC(=O)Nc5ccc(OC(=O)OC(C)(C)C)cc5)c4)C3=O)CS[C@H]12.[Br-]
InChIInChI=1S/C49H51N5O10S.BrH/c1-48(2,3)63-46(59)51-39-43(57)54-40(45(58)62-41(32-15-9-7-10-16-32)33-17-11-8-12-18-33)35(30-65-44(39)54)26-34-23-25-53(42(34)56)28-31-14-13-24-52(27-31)29-38(55)50-36-19-21-37(22-20-36)61-47(60)64-49(4,5)6;/h7-22,24,26-27,39,41,44H,23,25,28-30H2,1-6H3,(H-,50,51,55,59);1H/t39-,44-;/m1./s1
InChIKeyAWMMHHMGOOTPJP-OKFVDVPGSA-N
MW982.95 g/mol
LogP3.98
Rot. Bonds12

About benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide

benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide (PubChem CID 173319400) has the molecular formula C49H52BrN5O10S and a molecular weight of 982.95 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide
PubChem CID173319400
Molecular FormulaC49H52BrN5O10S
Molecular Weight982.95 g/mol
Exact Mass981.26
IUPAC Namebenzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C3CCN(Cc4ccc[n+](CC(=O)Nc5ccc(OC(=O)OC(C)(C)C)cc5)c4)C3=O)CS[C@H]12.[Br-]
InChIInChI=1S/C49H51N5O10S.BrH/c1-48(2,3)63-46(59)51-39-43(57)54-40(45(58)62-41(32-15-9-7-10-16-32)33-17-11-8-12-18-33)35(30-65-44(39)54)26-34-23-25-53(42(34)56)28-31-14-13-24-52(27-31)29-38(55)50-36-19-21-37(22-20-36)61-47(60)64-49(4,5)6;/h7-22,24,26-27,39,41,44H,23,25,28-30H2,1-6H3,(H-,50,51,55,59);1H/t39-,44-;/m1./s1
InChIKeyAWMMHHMGOOTPJP-OKFVDVPGSA-N
XLogP3.98
TPSA173.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.95
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide with MolForge

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Related Compounds

benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 173319268
benzhydryl (6R,7R)-3-[[1-[[1-[2-(4-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide
CID 173319369
benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67720076
benzhydryl (6R,7R)-3-[[1-[(3-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67720515
benzhydryl 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 173319391
benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide
CID 67668960
benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate
CID 173319493
4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 67667363
benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 173319340
benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-naphthalen-1-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67719820
benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15839923
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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide?
The IUPAC name of benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide (CID 173319400) is benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide.
What is the SMILES notation for benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide?
The canonical SMILES for benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C3CCN(Cc4ccc[n+](CC(=O)Nc5ccc(OC(=O)OC(C)(C)C)cc5)c4)C3=O)CS[C@H]12.[Br-].
What is the InChIKey of benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide?
The InChIKey is AWMMHHMGOOTPJP-OKFVDVPGSA-N. The full InChI is InChI=1S/C49H51N5O10S.BrH/c1-48(2,3)63-46(59)51-39-43(57)54-40(45(58)62-41(32-15-9-7-10-16-32)33-17-11-8-12-18-33)35(30-65-44(39)54)26-34-23-25-53(42(34)56)28-31-14-13-24-52(27-31)29-38(55)50-36-19-21-37(22-20-36)61-47(60)64-49(4,5)6;/h7-22,24,26-27,39,41,44H,23,25,28-30H2,1-6H3,(H-,50,51,55,59);1H/t39-,44-;/m1./s1.
What are the key properties of benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide?
benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide has a molecular weight of 982.95 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide is sourced from PubChem (CID 173319400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).