methyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate

C32H37N3O16 — CID 87971418

IUPACmethyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(CNC(=O)CCCC(=O)OC(=O)CC/C(=N/O)OC(=O)CCCC(=O)NCc2cc(O)c(C(=O)OC)c(O)c2)cc1O
InChIInChI=1S/C32H37N3O16/c1-48-31(45)29-19(36)11-17(12-20(29)37)15-33-23(40)5-3-7-26(42)50-25(35-47)9-10-28(44)51-27(43)8-4-6-24(41)34-16-18-13-21(38)30(22(39)14-18)32(46)49-2/h11-14,36-39,47H,3-10,15-16H2,1-2H3,(H,33,40)(H,34,41)/b35-25-
InChIKeyQAYPIMRNWUVCAA-CKWSZQMZSA-N
MW719.65 g/mol
LogP1.54
Rot. Bonds17

About methyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate

methyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate (PubChem CID 87971418) has the molecular formula C32H37N3O16 and a molecular weight of 719.65 g/mol. Its IUPAC name is methyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate
PubChem CID87971418
Molecular FormulaC32H37N3O16
Molecular Weight719.65 g/mol
Exact Mass719.22
IUPAC Namemethyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(CNC(=O)CCCC(=O)OC(=O)CC/C(=N/O)OC(=O)CCCC(=O)NCc2cc(O)c(C(=O)OC)c(O)c2)cc1O
InChIInChI=1S/C32H37N3O16/c1-48-31(45)29-19(36)11-17(12-20(29)37)15-33-23(40)5-3-7-26(42)50-25(35-47)9-10-28(44)51-27(43)8-4-6-24(41)34-16-18-13-21(38)30(22(39)14-18)32(46)49-2/h11-14,36-39,47H,3-10,15-16H2,1-2H3,(H,33,40)(H,34,41)/b35-25-
InChIKeyQAYPIMRNWUVCAA-CKWSZQMZSA-N
XLogP1.54
TPSA293.98 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.65
LogP ≤ 51.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze methyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate with MolForge

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Related Compounds

[(Z)-N-hydroxy-C-(3-oxo-3-tetradecanoyloxypropyl)carbonimidoyl] tetradecanoate
CID 118471083
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate
CID 86753339
N-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane
CID 177147488
4-(methylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 61273980
methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate
CID 96710201
5-chloro-N-[(2-methoxy-4-pyridinyl)methyl]pentanamide
CID 62994356
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 8529703
methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate
CID 66826545
N-[(4-hydroxy-3,5-diiodophenyl)methyl]dodecanamide
CID 70677441
4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide
CID 146173834

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate?
The IUPAC name of methyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate (CID 87971418) is methyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate.
What is the SMILES notation for methyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate?
The canonical SMILES for methyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate is COC(=O)c1c(O)cc(CNC(=O)CCCC(=O)OC(=O)CC/C(=N/O)OC(=O)CCCC(=O)NCc2cc(O)c(C(=O)OC)c(O)c2)cc1O.
What is the InChIKey of methyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate?
The InChIKey is QAYPIMRNWUVCAA-CKWSZQMZSA-N. The full InChI is InChI=1S/C32H37N3O16/c1-48-31(45)29-19(36)11-17(12-20(29)37)15-33-23(40)5-3-7-26(42)50-25(35-47)9-10-28(44)51-27(43)8-4-6-24(41)34-16-18-13-21(38)30(22(39)14-18)32(46)49-2/h11-14,36-39,47H,3-10,15-16H2,1-2H3,(H,33,40)(H,34,41)/b35-25-.
What are the key properties of methyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate?
methyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate has a molecular weight of 719.65 g/mol, XLogP of 1.54, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[5-[(Z)-C-[3-[5-[(3,5-dihydroxy-4-methoxycarbonylphenyl)methylamino]-5-oxopentanoyl]oxy-3-oxopropyl]-N-hydroxycarbonimidoyl]oxy-5-oxopentanoyl]amino]methyl]-2,6-dihydroxybenzoate is sourced from PubChem (CID 87971418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).