[4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate

C73H89N6O22- — CID 161448070

IUPAC[4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate
SMILESC=C(C)Nc1ccc(OC(=O)C(C)(CO)COC(=O)OCc2ccc(C)cc2)cc1.C=C(NC(=O)OC(C)(C)C)Nc1ccc(OC(=O)C2(C)COC(=O)OC2)cc1.CC(=O)[O-].Cc1ccc(CO)cc1.Cc1ccc(COC(=O)OCC(C)(CO)C(=O)Oc2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C23H27NO6.C21H25N3O6.C19H24N2O7.C8H10O.C2H4O2/c1-16(2)24-19-9-11-20(12-10-19)30-21(26)23(4,14-25)15-29-22(27)28-13-18-7-5-17(3)6-8-18;1-14-3-5-15(6-4-14)11-28-20(27)29-13-21(2,12-25)18(26)30-17-9-7-16(8-10-17)24-19(22)23;1-12(21-16(23)28-18(2,3)4)20-13-6-8-14(9-7-13)27-15(22)19(5)10-25-17(24)26-11-19;1-7-2-4-8(6-9)5-3-7;1-2(3)4/h5-12,24-25H,1,13-15H2,2-4H3;3-10,25H,11-13H2,1-2H3,(H4,22,23,24);6-9,20H,1,10-11H2,2-5H3,(H,21,23);2-5,9H,6H2,1H3;1H3,(H,3,4)/p-1
InChIKeyDPBPUUIDTCAWLB-UHFFFAOYSA-M
MW1402.53 g/mol
LogP9.77
Rot. Bonds23

About [4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate

[4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate (PubChem CID 161448070) has the molecular formula C73H89N6O22- and a molecular weight of 1402.53 g/mol. Its IUPAC name is [4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate.

Molecular Properties

Compound Name[4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate
PubChem CID161448070
Molecular FormulaC73H89N6O22-
Molecular Weight1402.53 g/mol
Exact Mass1401.60
IUPAC Name[4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate
SMILESC=C(C)Nc1ccc(OC(=O)C(C)(CO)COC(=O)OCc2ccc(C)cc2)cc1.C=C(NC(=O)OC(C)(C)C)Nc1ccc(OC(=O)C2(C)COC(=O)OC2)cc1.CC(=O)[O-].Cc1ccc(CO)cc1.Cc1ccc(COC(=O)OCC(C)(CO)C(=O)Oc2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C23H27NO6.C21H25N3O6.C19H24N2O7.C8H10O.C2H4O2/c1-16(2)24-19-9-11-20(12-10-19)30-21(26)23(4,14-25)15-29-22(27)28-13-18-7-5-17(3)6-8-18;1-14-3-5-15(6-4-14)11-28-20(27)29-13-21(2,12-25)18(26)30-17-9-7-16(8-10-17)24-19(22)23;1-12(21-16(23)28-18(2,3)4)20-13-6-8-14(9-7-13)27-15(22)19(5)10-25-17(24)26-11-19;1-7-2-4-8(6-9)5-3-7;1-2(3)4/h5-12,24-25H,1,13-15H2,2-4H3;3-10,25H,11-13H2,1-2H3,(H4,22,23,24);6-9,20H,1,10-11H2,2-5H3,(H,21,23);2-5,9H,6H2,1H3;1H3,(H,3,4)/p-1
InChIKeyDPBPUUIDTCAWLB-UHFFFAOYSA-M
XLogP9.77
TPSA413.10 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001402.53
LogP ≤ 59.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

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'}

Analyze [4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate with MolForge

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Related Compounds

[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate
CID 137162944
bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);oxiran-2-ylmethyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate;phenylmethanol;propane;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 161357161
(4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate
CID 58849415
2-methoxyethanol;(2,3,4,5,6-pentafluorophenyl) 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;(2,3,4,5,6-pentafluorophenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 162034944
(4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 167311069
[4-(diaminomethylideneamino)phenyl] (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10524617
[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate
CID 154605991
tert-butyl (4-methylphenyl)methyl carbonate
CID 25140703
[4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid
CID 46192409
[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate
CID 175512286
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid
CID 135331901
N-(4-ethoxyphenyl)-5-methyl-2-oxo-1,3-dioxane-5-carboxamide
CID 100778858

Frequently Asked Questions

What is the IUPAC name of [4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate?
The IUPAC name of [4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate (CID 161448070) is [4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate.
What is the SMILES notation for [4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate?
The canonical SMILES for [4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate is C=C(C)Nc1ccc(OC(=O)C(C)(CO)COC(=O)OCc2ccc(C)cc2)cc1.C=C(NC(=O)OC(C)(C)C)Nc1ccc(OC(=O)C2(C)COC(=O)OC2)cc1.CC(=O)[O-].Cc1ccc(CO)cc1.Cc1ccc(COC(=O)OCC(C)(CO)C(=O)Oc2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate?
The InChIKey is DPBPUUIDTCAWLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27NO6.C21H25N3O6.C19H24N2O7.C8H10O.C2H4O2/c1-16(2)24-19-9-11-20(12-10-19)30-21(26)23(4,14-25)15-29-22(27)28-13-18-7-5-17(3)6-8-18;1-14-3-5-15(6-4-14)11-28-20(27)29-13-21(2,12-25)18(26)30-17-9-7-16(8-10-17)24-19(22)23;1-12(21-16(23)28-18(2,3)4)20-13-6-8-14(9-7-13)27-15(22)19(5)10-25-17(24)26-11-19;1-7-2-4-8(6-9)5-3-7;1-2(3)4/h5-12,24-25H,1,13-15H2,2-4H3;3-10,25H,11-13H2,1-2H3,(H4,22,23,24);6-9,20H,1,10-11H2,2-5H3,(H,21,23);2-5,9H,6H2,1H3;1H3,(H,3,4)/p-1.
What are the key properties of [4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate?
[4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate has a molecular weight of 1402.53 g/mol, XLogP of 9.77, 23 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate is sourced from PubChem (CID 161448070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).