N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide

C58H100N2O46 — CID 72702466

About N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide

N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide (PubChem CID 72702466) has the molecular formula C58H100N2O46 and a molecular weight of 1561.41 g/mol. Its IUPAC name is N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide
• PubChem CID: 72702466
• Molecular Formula: C58H100N2O46
• Molecular Weight: 1561.41 g/mol
• Exact Mass: 1560.55
• IUPAC Name: N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide
• SMILES: O=C(CCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C58H100N2O46/c61-3-17-27(71)31(75)39(83)55(95-17)103-47-21(7-65)99-51(43(87)35(47)79)91-11-15(12-92-52-44(88)36(80)48(22(8-66)100-52)104-56-40(84)32(76)28(72)18(4-62)96-56)59-25(69)1-2-26(70)60-16(13-93-53-45(89)37(81)49(23(9-67)101-53)105-57-41(85)33(77)29(73)19(5-63)97-57)14-94-54-46(90)38(82)50(24(10-68)102-54)106-58-42(86)34(78)30(74)20(6-64)98-58/h15-24,27-58,61-68,71-90H,1-14H2,(H,59,69)(H,60,70)/t17-,18-,19-,20-,21-,22-,23-,24-,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58+/m1/s1
• InChIKey: GKLZXYSXENCYNG-ZDNABDDFSA-N
• XLogP: -20.70
• TPSA: 772.32 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 46
• Rotatable Bonds: 33
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1561.41
LogP ≤ 5	-20.70
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide?

The IUPAC name of N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide (CID 72702466) is N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide.

What is the SMILES notation for N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide?

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

What is the InChIKey of N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide?

The InChIKey is GKLZXYSXENCYNG-ZDNABDDFSA-N. The full InChI is InChI=1S/C58H100N2O46/c61-3-17-27(71)31(75)39(83)55(95-17)103-47-21(7-65)99-51(43(87)35(47)79)91-11-15(12-92-52-44(88)36(80)48(22(8-66)100-52)104-56-40(84)32(76)28(72)18(4-62)96-56)59-25(69)1-2-26(70)60-16(13-93-53-45(89)37(81)49(23(9-67)101-53)105-57-41(85)33(77)29(73)19(5-63)97-57)14-94-54-46(90)38(82)50(24(10-68)102-54)106-58-42(86)34(78)30(74)20(6-64)98-58/h15-24,27-58,61-68,71-90H,1-14H2,(H,59,69)(H,60,70)/t17-,18-,19-,20-,21-,22-,23-,24-,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58+/m1/s1.

What are the key properties of N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide?

N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide has a molecular weight of 1561.41 g/mol, XLogP of -20.70, 33 rotatable bonds, 30 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide is sourced from PubChem (CID 72702466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).