N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide

C31H56N2O13 — CID 59335275

About N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide

N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide (PubChem CID 59335275) has the molecular formula C31H56N2O13 and a molecular weight of 664.79 g/mol. Its IUPAC name is N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide.

Molecular Properties

• Compound Name: N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide
• PubChem CID: 59335275
• Molecular Formula: C31H56N2O13
• Molecular Weight: 664.79 g/mol
• Exact Mass: 664.38
• IUPAC Name: N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide
• SMILES: CCCCCCCCCCC(NC(=O)CCC(=O)N[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)C(=O)C(C)C
• InChI: InChI=1S/C31H56N2O13/c1-4-5-6-7-8-9-10-11-12-18(23(38)17(2)3)32-21(36)13-14-22(37)33-30-27(42)26(41)29(20(16-35)44-30)46-31-28(43)25(40)24(39)19(15-34)45-31/h17-20,24-31,34-35,39-43H,4-16H2,1-3H3,(H,32,36)(H,33,37)/t18?,19?,20?,24-,25-,26+,27?,28?,29-,30+,31-/m0/s1
• InChIKey: SOWJNECDPQKZPU-YWCXNCQQSA-N
• XLogP: -1.25
• TPSA: 244.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.79
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide?

The IUPAC name of N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide (CID 59335275) is N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide.

What is the SMILES notation for N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide?

The canonical SMILES for N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide is CCCCCCCCCCC(NC(=O)CCC(=O)N[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)C(=O)C(C)C.

What is the InChIKey of N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide?

The InChIKey is SOWJNECDPQKZPU-YWCXNCQQSA-N. The full InChI is InChI=1S/C31H56N2O13/c1-4-5-6-7-8-9-10-11-12-18(23(38)17(2)3)32-21(36)13-14-22(37)33-30-27(42)26(41)29(20(16-35)44-30)46-31-28(43)25(40)24(39)19(15-34)45-31/h17-20,24-31,34-35,39-43H,4-16H2,1-3H3,(H,32,36)(H,33,37)/t18?,19?,20?,24-,25-,26+,27?,28?,29-,30+,31-/m0/s1.

What are the key properties of N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide?

N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide has a molecular weight of 664.79 g/mol, XLogP of -1.25, 20 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide is sourced from PubChem (CID 59335275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).