methyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate

C39H46ClN5O9S — CID 135779208

IUPACmethyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCN(C(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)C2)S(=O)(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C39H46ClN5O9S/c1-38(2,3)53-36(48)42-35(43-37(49)54-39(4,5)6)41-31-18-14-28(15-19-31)33(46)44-22-20-32(25-44)45(24-27-8-12-29(13-9-27)34(47)52-7)55(50,51)23-21-26-10-16-30(40)17-11-26/h8-19,21,23,32H,20,22,24-25H2,1-7H3,(H2,41,42,43,48,49)/b23-21+
InChIKeyDKKDXIGKHODWIY-XTQSDGFTSA-N
MW796.34 g/mol
LogP6.88
Rot. Bonds9

About methyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate

methyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate (PubChem CID 135779208) has the molecular formula C39H46ClN5O9S and a molecular weight of 796.34 g/mol. Its IUPAC name is methyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate
PubChem CID135779208
Molecular FormulaC39H46ClN5O9S
Molecular Weight796.34 g/mol
Exact Mass795.27
IUPAC Namemethyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCN(C(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)C2)S(=O)(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C39H46ClN5O9S/c1-38(2,3)53-36(48)42-35(43-37(49)54-39(4,5)6)41-31-18-14-28(15-19-31)33(46)44-22-20-32(25-44)45(24-27-8-12-29(13-9-27)34(47)52-7)55(50,51)23-21-26-10-16-30(40)17-11-26/h8-19,21,23,32H,20,22,24-25H2,1-7H3,(H2,41,42,43,48,49)/b23-21+
InChIKeyDKKDXIGKHODWIY-XTQSDGFTSA-N
XLogP6.88
TPSA173.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.34
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate with MolForge

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Related Compounds

2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine
CID 10188033
tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate
CID 10184810
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
(E)-2-(4-chlorophenyl)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]ethenesulfonamide
CID 26531291
methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate
CID 89368182
benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate
CID 142212479
methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate
CID 71809474
methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate
CID 60579417
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate
CID 58718454
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414892

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate (CID 135779208) is methyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate is COC(=O)c1ccc(CN(C2CCN(C(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)C2)S(=O)(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate?
The InChIKey is DKKDXIGKHODWIY-XTQSDGFTSA-N. The full InChI is InChI=1S/C39H46ClN5O9S/c1-38(2,3)53-36(48)42-35(43-37(49)54-39(4,5)6)41-31-18-14-28(15-19-31)33(46)44-22-20-32(25-44)45(24-27-8-12-29(13-9-27)34(47)52-7)55(50,51)23-21-26-10-16-30(40)17-11-26/h8-19,21,23,32H,20,22,24-25H2,1-7H3,(H2,41,42,43,48,49)/b23-21+.
What are the key properties of methyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate?
methyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate has a molecular weight of 796.34 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate is sourced from PubChem (CID 135779208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).