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

C33H47N9O15 — CID 155564545

IUPAC5-(propanoylamino)-1-N,3-N-bis[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide
SMILESCCC(=O)Nc1cc(C(=O)NCc2cn(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc(C(=O)NCc2cn(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1
InChIInChI=1S/C33H47N9O15/c1-2-23(45)36-18-8-16(30(52)34-10-19-12-41(39-37-19)3-5-54-32-28(50)26(48)24(46)21(14-43)56-32)7-17(9-18)31(53)35-11-20-13-42(40-38-20)4-6-55-33-29(51)27(49)25(47)22(15-44)57-33/h7-9,12-13,21-22,24-29,32-33,43-44,46-51H,2-6,10-11,14-15H2,1H3,(H,34,52)(H,35,53)(H,36,45)/t21-,22-,24+,25+,26+,27+,28-,29-,32-,33-/m1/s1
InChIKeyDJQMZHFXDFUZMU-IWDYFFILSA-N
MW809.79 g/mol
LogP-5.29
Rot. Bonds18

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

5-(propanoylamino)-1-N,3-N-bis[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide (PubChem CID 155564545) has the molecular formula C33H47N9O15 and a molecular weight of 809.79 g/mol. Its IUPAC name is 5-(propanoylamino)-1-N,3-N-bis[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-(propanoylamino)-1-N,3-N-bis[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide
PubChem CID155564545
Molecular FormulaC33H47N9O15
Molecular Weight809.79 g/mol
Exact Mass809.32
IUPAC Name5-(propanoylamino)-1-N,3-N-bis[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide
SMILESCCC(=O)Nc1cc(C(=O)NCc2cn(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc(C(=O)NCc2cn(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1
InChIInChI=1S/C33H47N9O15/c1-2-23(45)36-18-8-16(30(52)34-10-19-12-41(39-37-19)3-5-54-32-28(50)26(48)24(46)21(14-43)56-32)7-17(9-18)31(53)35-11-20-13-42(40-38-20)4-6-55-33-29(51)27(49)25(47)22(15-44)57-33/h7-9,12-13,21-22,24-29,32-33,43-44,46-51H,2-6,10-11,14-15H2,1H3,(H,34,52)(H,35,53)(H,36,45)/t21-,22-,24+,25+,26+,27+,28-,29-,32-,33-/m1/s1
InChIKeyDJQMZHFXDFUZMU-IWDYFFILSA-N
XLogP-5.29
TPSA347.48 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.79
LogP ≤ 5-5.29
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

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

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Frequently Asked Questions

What is the IUPAC name of 5-(propanoylamino)-1-N,3-N-bis[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-(propanoylamino)-1-N,3-N-bis[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide (CID 155564545) is 5-(propanoylamino)-1-N,3-N-bis[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-(propanoylamino)-1-N,3-N-bis[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-(propanoylamino)-1-N,3-N-bis[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide is CCC(=O)Nc1cc(C(=O)NCc2cn(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc(C(=O)NCc2cn(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1.
What is the InChIKey of 5-(propanoylamino)-1-N,3-N-bis[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?
The InChIKey is DJQMZHFXDFUZMU-IWDYFFILSA-N. The full InChI is InChI=1S/C33H47N9O15/c1-2-23(45)36-18-8-16(30(52)34-10-19-12-41(39-37-19)3-5-54-32-28(50)26(48)24(46)21(14-43)56-32)7-17(9-18)31(53)35-11-20-13-42(40-38-20)4-6-55-33-29(51)27(49)25(47)22(15-44)57-33/h7-9,12-13,21-22,24-29,32-33,43-44,46-51H,2-6,10-11,14-15H2,1H3,(H,34,52)(H,35,53)(H,36,45)/t21-,22-,24+,25+,26+,27+,28-,29-,32-,33-/m1/s1.
What are the key properties of 5-(propanoylamino)-1-N,3-N-bis[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?
5-(propanoylamino)-1-N,3-N-bis[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 809.79 g/mol, XLogP of -5.29, 18 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propanoylamino)-1-N,3-N-bis[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 155564545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).