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

C36H46N4O15 — CID 163087982

IUPAC2-(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
SMILESCCNc1cc(O[C@@H]2O[C@@H]([C@@H](O)OC(=O)c3cc(OC)c(O)c(OCCc4cccc(CC)c4)c3O)[C@@H](O)[C@H](O)[C@H]2O)c(OCN/C(N)=N/C)cc1C(=O)O
InChIInChI=1S/C36H46N4O15/c1-5-17-8-7-9-18(12-17)10-11-51-30-25(41)20(14-24(50-4)26(30)42)33(48)55-34(49)31-28(44)27(43)29(45)35(54-31)53-23-15-21(39-6-2)19(32(46)47)13-22(23)52-16-40-36(37)38-3/h7-9,12-15,27-29,31,34-35,39,41-45,49H,5-6,10-11,16H2,1-4H3,(H,46,47)(H3,37,38,40)/t27-,28-,29+,31+,34-,35+/m0/s1
InChIKeyTXQIUWNAFYCNAG-CLDIFTBXSA-N
MW774.78 g/mol
LogP0.65
Rot. Bonds17

About 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

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 (PubChem CID 163087982) has the molecular formula C36H46N4O15 and a molecular weight of 774.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID163087982
Molecular FormulaC36H46N4O15
Molecular Weight774.78 g/mol
Exact Mass774.30
IUPAC Name2-(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
SMILESCCNc1cc(O[C@@H]2O[C@@H]([C@@H](O)OC(=O)c3cc(OC)c(O)c(OCCc4cccc(CC)c4)c3O)[C@@H](O)[C@H](O)[C@H]2O)c(OCN/C(N)=N/C)cc1C(=O)O
InChIInChI=1S/C36H46N4O15/c1-5-17-8-7-9-18(12-17)10-11-51-30-25(41)20(14-24(50-4)26(30)42)33(48)55-34(49)31-28(44)27(43)29(45)35(54-31)53-23-15-21(39-6-2)19(32(46)47)13-22(23)52-16-40-36(37)38-3/h7-9,12-15,27-29,31,34-35,39,41-45,49H,5-6,10-11,16H2,1-4H3,(H,46,47)(H3,37,38,40)/t27-,28-,29+,31+,34-,35+/m0/s1
InChIKeyTXQIUWNAFYCNAG-CLDIFTBXSA-N
XLogP0.65
TPSA293.57 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.78
LogP ≤ 50.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNc1cc(O[C@@H]2O[C@@H]([C@@H](O)OC(=O)c3cc(OC)c(O)c(OCCc4cccc(CC)c4)c3O)[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,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?
The InChIKey is TXQIUWNAFYCNAG-CLDIFTBXSA-N. The full InChI is InChI=1S/C36H46N4O15/c1-5-17-8-7-9-18(12-17)10-11-51-30-25(41)20(14-24(50-4)26(30)42)33(48)55-34(49)31-28(44)27(43)29(45)35(54-31)53-23-15-21(39-6-2)19(32(46)47)13-22(23)52-16-40-36(37)38-3/h7-9,12-15,27-29,31,34-35,39,41-45,49H,5-6,10-11,16H2,1-4H3,(H,46,47)(H3,37,38,40)/t27-,28-,29+,31+,34-,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 774.78 g/mol, XLogP of 0.65, 17 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163087982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).