2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid

C27H36N4O13 — CID 162871715

IUPAC2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
SMILESCCNc1cc(OC2OC(COC(=O)c3cc(OC)c(O)c(OC)c3)C(O)C(O)C2O)c(OCN/C(N)=N/C)cc1C(=O)O
InChIInChI=1S/C27H36N4O13/c1-5-30-14-9-16(15(8-13(14)24(36)37)42-11-31-27(28)29-2)43-26-23(35)22(34)21(33)19(44-26)10-41-25(38)12-6-17(39-3)20(32)18(7-12)40-4/h6-9,19,21-23,26,30,32-35H,5,10-11H2,1-4H3,(H,36,37)(H3,28,29,31)
InChIKeyHDSMWIOWDFZGKK-UHFFFAOYSA-N
MW624.60 g/mol
LogP-0.55
Rot. Bonds13

About 2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid

2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid (PubChem CID 162871715) has the molecular formula C27H36N4O13 and a molecular weight of 624.60 g/mol. Its IUPAC name is 2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
PubChem CID162871715
Molecular FormulaC27H36N4O13
Molecular Weight624.60 g/mol
Exact Mass624.23
IUPAC Name2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
SMILESCCNc1cc(OC2OC(COC(=O)c3cc(OC)c(O)c(OC)c3)C(O)C(O)C2O)c(OCN/C(N)=N/C)cc1C(=O)O
InChIInChI=1S/C27H36N4O13/c1-5-30-14-9-16(15(8-13(14)24(36)37)42-11-31-27(28)29-2)43-26-23(35)22(34)21(33)19(44-26)10-41-25(38)12-6-17(39-3)20(32)18(7-12)40-4/h6-9,19,21-23,26,30,32-35H,5,10-11H2,1-4H3,(H,36,37)(H3,28,29,31)
InChIKeyHDSMWIOWDFZGKK-UHFFFAOYSA-N
XLogP-0.55
TPSA253.11 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.60
LogP ≤ 5-0.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-4-[(2S,3R,4S,5S,6S)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
CID 162839251
4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
CID 163062688
2-(ethylamino)-4-[(2S,3R,4S,5S,6R)-6-[(S)-[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
CID 163087982
3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 162831732
5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(ethylamino)benzoic acid
CID 163086324
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 86337936
[3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 163071539
[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162902113
8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-chromene-5-carboxylic acid
CID 162836218
2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
CID 162828302
4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid
CID 162838771
[6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162866214

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid?
The IUPAC name of 2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid (CID 162871715) is 2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid is CCNc1cc(OC2OC(COC(=O)c3cc(OC)c(O)c(OC)c3)C(O)C(O)C2O)c(OCN/C(N)=N/C)cc1C(=O)O.
What is the InChIKey of 2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid?
The InChIKey is HDSMWIOWDFZGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O13/c1-5-30-14-9-16(15(8-13(14)24(36)37)42-11-31-27(28)29-2)43-26-23(35)22(34)21(33)19(44-26)10-41-25(38)12-6-17(39-3)20(32)18(7-12)40-4/h6-9,19,21-23,26,30,32-35H,5,10-11H2,1-4H3,(H,36,37)(H3,28,29,31).
What are the key properties of 2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid?
2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid has a molecular weight of 624.60 g/mol, XLogP of -0.55, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 162871715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).