1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide

C41H59N9O23 — CID 155538026

IUPAC1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide
SMILESCCC(=O)Nc1cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)c1
InChIInChI=1S/C41H59N9O23/c1-2-23(55)44-16-4-14(36(66)42-6-17-8-49(47-45-17)38-30(62)28(60)34(21(12-53)68-38)72-40-32(64)26(58)24(56)19(10-51)70-40)3-15(5-16)37(67)43-7-18-9-50(48-46-18)39-31(63)29(61)35(22(13-54)69-39)73-41-33(65)27(59)25(57)20(11-52)71-41/h3-5,8-9,19-22,24-35,38-41,51-54,56-65H,2,6-7,10-13H2,1H3,(H,42,66)(H,43,67)(H,44,55)/t19-,20-,21-,22-,24+,25+,26+,27+,28-,29-,30-,31-,32-,33-,34+,35+,38-,39-,40+,41+/m1/s1
InChIKeyMFAWFEHZSZHDAH-SXRWXUBESA-N
MW1045.96 g/mol
LogP-9.33
Rot. Bonds18

About 1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide

1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide (PubChem CID 155538026) has the molecular formula C41H59N9O23 and a molecular weight of 1045.96 g/mol. Its IUPAC name is 1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide
PubChem CID155538026
Molecular FormulaC41H59N9O23
Molecular Weight1045.96 g/mol
Exact Mass1045.37
IUPAC Name1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide
SMILESCCC(=O)Nc1cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)c1
InChIInChI=1S/C41H59N9O23/c1-2-23(55)44-16-4-14(36(66)42-6-17-8-49(47-45-17)38-30(62)28(60)34(21(12-53)68-38)72-40-32(64)26(58)24(56)19(10-51)70-40)3-15(5-16)37(67)43-7-18-9-50(48-46-18)39-31(63)29(61)35(22(13-54)69-39)73-41-33(65)27(59)25(57)20(11-52)71-41/h3-5,8-9,19-22,24-35,38-41,51-54,56-65H,2,6-7,10-13H2,1H3,(H,42,66)(H,43,67)(H,44,55)/t19-,20-,21-,22-,24+,25+,26+,27+,28-,29-,30-,31-,32-,33-,34+,35+,38-,39-,40+,41+/m1/s1
InChIKeyMFAWFEHZSZHDAH-SXRWXUBESA-N
XLogP-9.33
TPSA487.32 Ų
H-Bond Donors17
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.96
LogP ≤ 5-9.33
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1029

Analyze 1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide (CID 155538026) is 1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide is CCC(=O)Nc1cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)c1.
What is the InChIKey of 1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide?
The InChIKey is MFAWFEHZSZHDAH-SXRWXUBESA-N. The full InChI is InChI=1S/C41H59N9O23/c1-2-23(55)44-16-4-14(36(66)42-6-17-8-49(47-45-17)38-30(62)28(60)34(21(12-53)68-38)72-40-32(64)26(58)24(56)19(10-51)70-40)3-15(5-16)37(67)43-7-18-9-50(48-46-18)39-31(63)29(61)35(22(13-54)69-39)73-41-33(65)27(59)25(57)20(11-52)71-41/h3-5,8-9,19-22,24-35,38-41,51-54,56-65H,2,6-7,10-13H2,1H3,(H,42,66)(H,43,67)(H,44,55)/t19-,20-,21-,22-,24+,25+,26+,27+,28-,29-,30-,31-,32-,33-,34+,35+,38-,39-,40+,41+/m1/s1.
What are the key properties of 1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide?
1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide has a molecular weight of 1045.96 g/mol, XLogP of -9.33, 18 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]-5-(propanoylamino)benzene-1,3-dicarboxamide is sourced from PubChem (CID 155538026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).