N-[4-[(E)-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-(4-aminooxybutyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide

C80H96N6O35 — CID 172947564

About N-[4-[(E)-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-(4-aminooxybutyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide

N-[4-[(E)-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-(4-aminooxybutyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide (PubChem CID 172947564) has the molecular formula C80H96N6O35 and a molecular weight of 1701.65 g/mol. Its IUPAC name is N-[4-[(E)-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-(4-aminooxybutyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(E)-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-(4-aminooxybutyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide
• PubChem CID: 172947564
• Molecular Formula: C80H96N6O35
• Molecular Weight: 1701.65 g/mol
• Exact Mass: 1700.59
• IUPAC Name: N-[4-[(E)-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-(4-aminooxybutyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide
• SMILES: CC(=O)N[C@@H]1C(O)[C@H](O[C@@H]2O[C@H](/C=N/OCCCCNC(=O)COc3ccc4c(C)cc(=O)oc4c3)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1Oc1ccc2c(C)cc(=O)oc2c1.CC(=O)N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O.Cc1cc(=O)oc2cc(OCC(=O)NCCCCON)ccc12
• InChI: InChI=1S/C40H47N3O17.C24H29NO13.C16H20N2O5/c1-19-12-31(47)56-26-14-22(6-8-24(19)26)53-18-30(46)41-10-4-5-11-54-42-16-28-34(49)36(51)37(52)40(58-28)60-38-29(17-44)59-39(33(35(38)50)43-21(3)45)55-23-7-9-25-20(2)13-32(48)57-27(25)15-23;1-9-5-16(29)35-13-6-11(3-4-12(9)13)34-23-17(25-10(2)28)19(31)22(15(8-27)37-23)38-24-21(33)20(32)18(30)14(7-26)36-24;1-11-8-16(20)23-14-9-12(4-5-13(11)14)21-10-15(19)18-6-2-3-7-22-17/h6-9,12-16,28-29,33-40,44,49-52H,4-5,10-11,17-18H2,1-3H3,(H,41,46)(H,43,45);3-7,14-15,17-24,27,30-33H,8H2,1-2H3,(H,25,28);4-5,8-9H,2-3,6-7,10,17H2,1H3,(H,18,19)/b42-16+;;/t28-,29-,33-,34+,35?,36+,37-,38-,39-,40+;14-,15-,17-,18+,19-,20+,21-,22-,23-,24+;/m11./s1
• InChIKey: LOSZQFRNIKPFNV-FSVVZYKPSA-N
• XLogP: -1.63
• TPSA: 605.75 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 37
• Rotatable Bonds: 31
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1701.65
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-(4-aminooxybutyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide?

The IUPAC name of N-[4-[(E)-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-(4-aminooxybutyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide (CID 172947564) is N-[4-[(E)-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-(4-aminooxybutyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide.

What is the SMILES notation for N-[4-[(E)-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-(4-aminooxybutyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide?

The canonical SMILES for N-[4-[(E)-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-(4-aminooxybutyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide is CC(=O)N[C@@H]1C(O)[C@H](O[C@@H]2O[C@H](/C=N/OCCCCNC(=O)COc3ccc4c(C)cc(=O)oc4c3)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1Oc1ccc2c(C)cc(=O)oc2c1.CC(=O)N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O.Cc1cc(=O)oc2cc(OCC(=O)NCCCCON)ccc12.

What is the InChIKey of N-[4-[(E)-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-(4-aminooxybutyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide?

The InChIKey is LOSZQFRNIKPFNV-FSVVZYKPSA-N. The full InChI is InChI=1S/C40H47N3O17.C24H29NO13.C16H20N2O5/c1-19-12-31(47)56-26-14-22(6-8-24(19)26)53-18-30(46)41-10-4-5-11-54-42-16-28-34(49)36(51)37(52)40(58-28)60-38-29(17-44)59-39(33(35(38)50)43-21(3)45)55-23-7-9-25-20(2)13-32(48)57-27(25)15-23;1-9-5-16(29)35-13-6-11(3-4-12(9)13)34-23-17(25-10(2)28)19(31)22(15(8-27)37-23)38-24-21(33)20(32)18(30)14(7-26)36-24;1-11-8-16(20)23-14-9-12(4-5-13(11)14)21-10-15(19)18-6-2-3-7-22-17/h6-9,12-16,28-29,33-40,44,49-52H,4-5,10-11,17-18H2,1-3H3,(H,41,46)(H,43,45);3-7,14-15,17-24,27,30-33H,8H2,1-2H3,(H,25,28);4-5,8-9H,2-3,6-7,10,17H2,1H3,(H,18,19)/b42-16+;;/t28-,29-,33-,34+,35?,36+,37-,38-,39-,40+;14-,15-,17-,18+,19-,20+,21-,22-,23-,24+;/m11./s1.

What are the key properties of N-[4-[(E)-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-(4-aminooxybutyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide?

N-[4-[(E)-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-(4-aminooxybutyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide has a molecular weight of 1701.65 g/mol, XLogP of -1.63, 31 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-(4-aminooxybutyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide;N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide is sourced from PubChem (CID 172947564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).