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

C36H46N4O13 — CID 162839251

IUPAC2-(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
SMILESCCNc1cc(O[C@@H]2O[C@@H](COC(=O)c3cc(OC)c(O)c(OCCc4cccc(CC)c4)c3)[C@@H](O)[C@H](O)[C@H]2O)c(OCN/C(N)=N/C)cc1C(=O)O
InChIInChI=1S/C36H46N4O13/c1-5-19-8-7-9-20(12-19)10-11-49-27-14-21(13-26(48-4)29(27)41)34(47)50-17-28-30(42)31(43)32(44)35(53-28)52-25-16-23(39-6-2)22(33(45)46)15-24(25)51-18-40-36(37)38-3/h7-9,12-16,28,30-32,35,39,41-44H,5-6,10-11,17-18H2,1-4H3,(H,45,46)(H3,37,38,40)/t28-,30+,31-,32+,35+/m0/s1
InChIKeyMCFOZUFFBJMPIA-LVSDVWQGSA-N
MW742.78 g/mol
LogP1.63
Rot. Bonds17

About 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

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 (PubChem CID 162839251) has the molecular formula C36H46N4O13 and a molecular weight of 742.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID162839251
Molecular FormulaC36H46N4O13
Molecular Weight742.78 g/mol
Exact Mass742.31
IUPAC Name2-(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
SMILESCCNc1cc(O[C@@H]2O[C@@H](COC(=O)c3cc(OC)c(O)c(OCCc4cccc(CC)c4)c3)[C@@H](O)[C@H](O)[C@H]2O)c(OCN/C(N)=N/C)cc1C(=O)O
InChIInChI=1S/C36H46N4O13/c1-5-19-8-7-9-20(12-19)10-11-49-27-14-21(13-26(48-4)29(27)41)34(47)50-17-28-30(42)31(43)32(44)35(53-28)52-25-16-23(39-6-2)22(33(45)46)15-24(25)51-18-40-36(37)38-3/h7-9,12-16,28,30-32,35,39,41-44H,5-6,10-11,17-18H2,1-4H3,(H,45,46)(H3,37,38,40)/t28-,30+,31-,32+,35+/m0/s1
InChIKeyMCFOZUFFBJMPIA-LVSDVWQGSA-N
XLogP1.63
TPSA253.11 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.78
LogP ≤ 51.63
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'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid
CID 163100643
4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid
CID 163095099
4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
CID 163084785
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
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-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid
CID 162902305
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNc1cc(O[C@@H]2O[C@@H](COC(=O)c3cc(OC)c(O)c(OCCc4cccc(CC)c4)c3)[C@@H](O)[C@H](O)[C@H]2O)c(OCN/C(N)=N/C)cc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is MCFOZUFFBJMPIA-LVSDVWQGSA-N. The full InChI is InChI=1S/C36H46N4O13/c1-5-19-8-7-9-20(12-19)10-11-49-27-14-21(13-26(48-4)29(27)41)34(47)50-17-28-30(42)31(43)32(44)35(53-28)52-25-16-23(39-6-2)22(33(45)46)15-24(25)51-18-40-36(37)38-3/h7-9,12-16,28,30-32,35,39,41-44H,5-6,10-11,17-18H2,1-4H3,(H,45,46)(H3,37,38,40)/t28-,30+,31-,32+,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 742.78 g/mol, XLogP of 1.63, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162839251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).