tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol

C56H73N9O18 — CID 160891998

IUPACtert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol
SMILESCO.[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCC(O)C(C)=O)cc1.[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCC(ON)C(N)=O)cc1.[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCC(ON2C(=O)c3ccccc3C2=O)C(C)=O)cc1
InChIInChI=1S/C24H25N3O7.C16H22N2O5.C15H22N4O5.CH4O/c1-14(28)19(34-27-21(29)17-7-5-6-8-18(17)22(27)30)13-32-16-11-9-15(10-12-16)20(25)26-23(31)33-24(2,3)4;1-10(19)13(20)9-22-12-7-5-11(6-8-12)14(17)18-15(21)23-16(2,3)4;1-15(2,3)23-14(21)19-12(16)9-4-6-10(7-5-9)22-8-11(24-18)13(17)20;1-2/h5-12,19H,13H2,1-4H3,(H2,25,26,31);5-8,13,20H,9H2,1-4H3,(H2,17,18,21);4-7,11H,8,18H2,1-3H3,(H2,17,20)(H2,16,19,21);2H,1H3
InChIKeySOJXUTQERDOPDG-UHFFFAOYSA-N
MW1160.24 g/mol
LogP5.23
Rot. Bonds18

About tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol

tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol (PubChem CID 160891998) has the molecular formula C56H73N9O18 and a molecular weight of 1160.24 g/mol. Its IUPAC name is tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol.

Molecular Properties

Compound Nametert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol
PubChem CID160891998
Molecular FormulaC56H73N9O18
Molecular Weight1160.24 g/mol
Exact Mass1159.51
IUPAC Nametert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol
SMILESCO.[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCC(O)C(C)=O)cc1.[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCC(ON)C(N)=O)cc1.[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCC(ON2C(=O)c3ccccc3C2=O)C(C)=O)cc1
InChIInChI=1S/C24H25N3O7.C16H22N2O5.C15H22N4O5.CH4O/c1-14(28)19(34-27-21(29)17-7-5-6-8-18(17)22(27)30)13-32-16-11-9-15(10-12-16)20(25)26-23(31)33-24(2,3)4;1-10(19)13(20)9-22-12-7-5-11(6-8-12)14(17)18-15(21)23-16(2,3)4;1-15(2,3)23-14(21)19-12(16)9-4-6-10(7-5-9)22-8-11(24-18)13(17)20;1-2/h5-12,19H,13H2,1-4H3,(H2,25,26,31);5-8,13,20H,9H2,1-4H3,(H2,17,18,21);4-7,11H,8,18H2,1-3H3,(H2,17,20)(H2,16,19,21);2H,1H3
InChIKeySOJXUTQERDOPDG-UHFFFAOYSA-N
XLogP5.23
TPSA413.78 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001160.24
LogP ≤ 55.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol with MolForge

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Related Compounds

tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate
CID 140666100
tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate
CID 140875092
tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate
CID 129250740
tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate
CID 141010592
2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid
CID 129250792
tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]oxy-3-pyridinyl]oxy]propanoate
CID 129250933
tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate
CID 166746259
benzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 156676129
tert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate
CID 158166639
2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 153286766
2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
CID 173300651
tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate
CID 130407014

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol?
The IUPAC name of tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol (CID 160891998) is tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol.
What is the SMILES notation for tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol?
The canonical SMILES for tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol is CO.[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCC(O)C(C)=O)cc1.[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCC(ON)C(N)=O)cc1.[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCC(ON2C(=O)c3ccccc3C2=O)C(C)=O)cc1.
What is the InChIKey of tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol?
The InChIKey is SOJXUTQERDOPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7.C16H22N2O5.C15H22N4O5.CH4O/c1-14(28)19(34-27-21(29)17-7-5-6-8-18(17)22(27)30)13-32-16-11-9-15(10-12-16)20(25)26-23(31)33-24(2,3)4;1-10(19)13(20)9-22-12-7-5-11(6-8-12)14(17)18-15(21)23-16(2,3)4;1-15(2,3)23-14(21)19-12(16)9-4-6-10(7-5-9)22-8-11(24-18)13(17)20;1-2/h5-12,19H,13H2,1-4H3,(H2,25,26,31);5-8,13,20H,9H2,1-4H3,(H2,17,18,21);4-7,11H,8,18H2,1-3H3,(H2,17,20)(H2,16,19,21);2H,1H3.
What are the key properties of tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol?
tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol has a molecular weight of 1160.24 g/mol, XLogP of 5.23, 18 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol is sourced from PubChem (CID 160891998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).