5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid

C38H50N4O17 — CID 162966168

IUPAC5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid
SMILESCOc1cc(C(=O)O[C@H](O)[C@H]2O[C@H](Oc3cc(N[C@H](C)CO)c(C(=O)O)cc3OCN=C(N)NCCCCO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c(OCCc2ccccc2)c1O
InChIInChI=1S/C38H50N4O17/c1-19(17-44)42-23-16-25(24(14-21(23)34(50)51)56-18-41-38(39)40-11-6-7-12-43)57-37-31(49)29(47)30(48)33(58-37)36(53)59-35(52)22-15-26(54-2)28(46)32(27(22)45)55-13-10-20-8-4-3-5-9-20/h3-5,8-9,14-16,19,29-31,33,36-37,42-49,53H,6-7,10-13,17-18H2,1-2H3,(H,50,51)(H3,39,40,41)/t19-,29+,30+,31-,33+,36+,37+/m1/s1
InChIKeyLLNCYHVPPQQTAJ-XMJKWLRSSA-N
MW834.83 g/mol
LogP-0.41
Rot. Bonds21

About 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid

5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid (PubChem CID 162966168) has the molecular formula C38H50N4O17 and a molecular weight of 834.83 g/mol. Its IUPAC name is 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid
PubChem CID162966168
Molecular FormulaC38H50N4O17
Molecular Weight834.83 g/mol
Exact Mass834.32
IUPAC Name5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid
SMILESCOc1cc(C(=O)O[C@H](O)[C@H]2O[C@H](Oc3cc(N[C@H](C)CO)c(C(=O)O)cc3OCN=C(N)NCCCCO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c(OCCc2ccccc2)c1O
InChIInChI=1S/C38H50N4O17/c1-19(17-44)42-23-16-25(24(14-21(23)34(50)51)56-18-41-38(39)40-11-6-7-12-43)57-37-31(49)29(47)30(48)33(58-37)36(53)59-35(52)22-15-26(54-2)28(46)32(27(22)45)55-13-10-20-8-4-3-5-9-20/h3-5,8-9,14-16,19,29-31,33,36-37,42-49,53H,6-7,10-13,17-18H2,1-2H3,(H,50,51)(H3,39,40,41)/t19-,29+,30+,31-,33+,36+,37+/m1/s1
InChIKeyLLNCYHVPPQQTAJ-XMJKWLRSSA-N
XLogP-0.41
TPSA334.03 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.83
LogP ≤ 5-0.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid?
The IUPAC name of 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid (CID 162966168) is 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid.
What is the SMILES notation for 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid?
The canonical SMILES for 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid is COc1cc(C(=O)O[C@H](O)[C@H]2O[C@H](Oc3cc(N[C@H](C)CO)c(C(=O)O)cc3OCN=C(N)NCCCCO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c(OCCc2ccccc2)c1O.
What is the InChIKey of 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid?
The InChIKey is LLNCYHVPPQQTAJ-XMJKWLRSSA-N. The full InChI is InChI=1S/C38H50N4O17/c1-19(17-44)42-23-16-25(24(14-21(23)34(50)51)56-18-41-38(39)40-11-6-7-12-43)57-37-31(49)29(47)30(48)33(58-37)36(53)59-35(52)22-15-26(54-2)28(46)32(27(22)45)55-13-10-20-8-4-3-5-9-20/h3-5,8-9,14-16,19,29-31,33,36-37,42-49,53H,6-7,10-13,17-18H2,1-2H3,(H,50,51)(H3,39,40,41)/t19-,29+,30+,31-,33+,36+,37+/m1/s1.
What are the key properties of 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid?
5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid has a molecular weight of 834.83 g/mol, XLogP of -0.41, 21 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid is sourced from PubChem (CID 162966168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).