(3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid

C72H92N4O20 — CID 159808772

About (3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid

(3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid (PubChem CID 159808772) has the molecular formula C72H92N4O20 and a molecular weight of 1333.54 g/mol. Its IUPAC name is (3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid
• PubChem CID: 159808772
• Molecular Formula: C72H92N4O20
• Molecular Weight: 1333.54 g/mol
• Exact Mass: 1332.63
• IUPAC Name: (3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid
• SMILES: CCC(C(=O)NCCNC(=O)C1O[C@@H](O[C@@H]2C(C(=O)NCCCCCCN)O[C@@H](OC)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1OC)C(O)(c1ccc(OC)cc1)c1ccc(Oc2ccc(C)cc2)cc1.CCC(C(=O)O)C(O)(c1ccc(OC)cc1)c1ccc(Oc2ccc(C)cc2)cc1
• InChI: InChI=1S/C47H66N4O15.C25H26O5/c1-6-33(47(59,28-13-19-30(60-3)20-14-28)29-15-21-32(22-16-29)63-31-17-11-27(2)12-18-31)42(56)50-25-26-51-43(57)40-38(61-4)34(52)37(55)46(66-40)64-39-35(53)36(54)45(62-5)65-41(39)44(58)49-24-10-8-7-9-23-48;1-4-23(24(26)27)25(28,18-7-13-20(29-3)14-8-18)19-9-15-22(16-10-19)30-21-11-5-17(2)6-12-21/h11-22,33-41,45-46,52-55,59H,6-10,23-26,48H2,1-5H3,(H,49,58)(H,50,56)(H,51,57);5-16,23,28H,4H2,1-3H3,(H,26,27)/t33?,34-,35-,36?,37?,38+,39+,40?,41?,45-,46-,47?;/m1./s1
• InChIKey: NKTBYSFFWQJMMP-FWKUPSNVSA-N
• XLogP: 6.01
• TPSA: 355.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1333.54
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid?

The IUPAC name of (3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid (CID 159808772) is (3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid.

What is the SMILES notation for (3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid?

The canonical SMILES for (3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid is CCC(C(=O)NCCNC(=O)C1O[C@@H](O[C@@H]2C(C(=O)NCCCCCCN)O[C@@H](OC)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1OC)C(O)(c1ccc(OC)cc1)c1ccc(Oc2ccc(C)cc2)cc1.CCC(C(=O)O)C(O)(c1ccc(OC)cc1)c1ccc(Oc2ccc(C)cc2)cc1.

What is the InChIKey of (3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid?

The InChIKey is NKTBYSFFWQJMMP-FWKUPSNVSA-N. The full InChI is InChI=1S/C47H66N4O15.C25H26O5/c1-6-33(47(59,28-13-19-30(60-3)20-14-28)29-15-21-32(22-16-29)63-31-17-11-27(2)12-18-31)42(56)50-25-26-51-43(57)40-38(61-4)34(52)37(55)46(66-40)64-39-35(53)36(54)45(62-5)65-41(39)44(58)49-24-10-8-7-9-23-48;1-4-23(24(26)27)25(28,18-7-13-20(29-3)14-8-18)19-9-15-22(16-10-19)30-21-11-5-17(2)6-12-21/h11-22,33-41,45-46,52-55,59H,6-10,23-26,48H2,1-5H3,(H,49,58)(H,50,56)(H,51,57);5-16,23,28H,4H2,1-3H3,(H,26,27)/t33?,34-,35-,36?,37?,38+,39+,40?,41?,45-,46-,47?;/m1./s1.

What are the key properties of (3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid?

(3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid has a molecular weight of 1333.54 g/mol, XLogP of 6.01, 31 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid is sourced from PubChem (CID 159808772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).