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

C37H48N4O15 — CID 163086324

About 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

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 (PubChem CID 163086324) has the molecular formula C37H48N4O15 and a molecular weight of 788.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163086324
• Molecular Formula: C37H48N4O15
• Molecular Weight: 788.80 g/mol
• Exact Mass: 788.31
• IUPAC Name: 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
• SMILES: CCNc1cc(O[C@H]2O[C@H](COC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3O)[C@@H](O)[C@H](O)[C@H]2O)c(OCN=C(N)NCCCCO)cc1C(=O)O
• InChI: InChI=1S/C37H48N4O15/c1-3-39-23-17-25(24(15-21(23)34(48)49)54-19-41-37(38)40-12-7-8-13-42)55-36-32(47)31(46)29(44)27(56-36)18-53-35(50)22-16-26(51-2)30(45)33(28(22)43)52-14-11-20-9-5-4-6-10-20/h4-6,9-10,15-17,27,29,31-32,36,39,42-47H,3,7-8,11-14,18-19H2,1-2H3,(H,48,49)(H3,38,40,41)/t27-,29-,31+,32-,36+/m1/s1
• InChIKey: CQJYHEICNNWPQR-VBLOIZBDSA-N
• XLogP: 0.91
• TPSA: 293.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.80
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCNc1cc(O[C@H]2O[C@H](COC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3O)[C@@H](O)[C@H](O)[C@H]2O)c(OCN=C(N)NCCCCO)cc1C(=O)O.

What is the InChIKey of 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?

The InChIKey is CQJYHEICNNWPQR-VBLOIZBDSA-N. The full InChI is InChI=1S/C37H48N4O15/c1-3-39-23-17-25(24(15-21(23)34(48)49)54-19-41-37(38)40-12-7-8-13-42)55-36-32(47)31(46)29(44)27(56-36)18-53-35(50)22-16-26(51-2)30(45)33(28(22)43)52-14-11-20-9-5-4-6-10-20/h4-6,9-10,15-17,27,29,31-32,36,39,42-47H,3,7-8,11-14,18-19H2,1-2H3,(H,48,49)(H3,38,40,41)/t27-,29-,31+,32-,36+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 788.80 g/mol, XLogP of 0.91, 20 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163086324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).