tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate

C45H58ClN5O10 — CID 136933641

IUPACtert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CCN3CCOCC3)Cc3cccc(C(=O)OC(C)(C)C)c3)c(Cl)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C45H58ClN5O10/c1-43(2,3)59-39(54)33-12-10-11-30(27-33)29-51(22-21-50-23-25-57-26-24-50)37(52)20-16-31-15-19-35(28-36(31)46)58-38(53)32-13-17-34(18-14-32)47-40(48-41(55)60-44(4,5)6)49-42(56)61-45(7,8)9/h10-15,17-19,27-28H,16,20-26,29H2,1-9H3,(H2,47,48,49,55,56)
InChIKeyOYJYVRAPHFEVRU-UHFFFAOYSA-N
MW864.44 g/mol
LogP7.84
Rot. Bonds12

About tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate

tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate (PubChem CID 136933641) has the molecular formula C45H58ClN5O10 and a molecular weight of 864.44 g/mol. Its IUPAC name is tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate
PubChem CID136933641
Molecular FormulaC45H58ClN5O10
Molecular Weight864.44 g/mol
Exact Mass863.39
IUPAC Nametert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CCN3CCOCC3)Cc3cccc(C(=O)OC(C)(C)C)c3)c(Cl)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C45H58ClN5O10/c1-43(2,3)59-39(54)33-12-10-11-30(27-33)29-51(22-21-50-23-25-57-26-24-50)37(52)20-16-31-15-19-35(28-36(31)46)58-38(53)32-13-17-34(18-14-32)47-40(48-41(55)60-44(4,5)6)49-42(56)61-45(7,8)9/h10-15,17-19,27-28H,16,20-26,29H2,1-9H3,(H2,47,48,49,55,56)
InChIKeyOYJYVRAPHFEVRU-UHFFFAOYSA-N
XLogP7.84
TPSA174.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.44
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]-methylcarbamoyl]-(2,2-dimethylpropyl)amino]methyl]benzoate
CID 136933609
tert-butyl 3-[[2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoate
CID 136611456
[4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)
CID 176522175
tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]butanoyl-(2,2-dimethylpropyl)amino]methyl]benzoate;carbon dioxide
CID 176525650
[4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933684
ditert-butyl 2-[[2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]acetyl]amino]butanedioate
CID 155093455
3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid
CID 136967693
[4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate
CID 144554322
[4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide
CID 176535120
3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid
CID 155093761
[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136611459
bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 176531496

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate?
The IUPAC name of tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate (CID 136933641) is tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate.
What is the SMILES notation for tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate?
The canonical SMILES for tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate is CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CCN3CCOCC3)Cc3cccc(C(=O)OC(C)(C)C)c3)c(Cl)c2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate?
The InChIKey is OYJYVRAPHFEVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58ClN5O10/c1-43(2,3)59-39(54)33-12-10-11-30(27-33)29-51(22-21-50-23-25-57-26-24-50)37(52)20-16-31-15-19-35(28-36(31)46)58-38(53)32-13-17-34(18-14-32)47-40(48-41(55)60-44(4,5)6)49-42(56)61-45(7,8)9/h10-15,17-19,27-28H,16,20-26,29H2,1-9H3,(H2,47,48,49,55,56).
What are the key properties of tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate?
tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate has a molecular weight of 864.44 g/mol, XLogP of 7.84, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-morpholin-4-ylethyl)amino]methyl]benzoate is sourced from PubChem (CID 136933641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).