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

C29H39N9O13 — CID 155534114

IUPAC5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide
SMILESCCC(=O)Nc1cc(C(=O)NCc2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc(C(=O)NCc2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C29H39N9O13/c1-2-19(41)32-14-4-12(26(48)30-6-15-8-37(35-33-15)28-24(46)22(44)20(42)17(10-39)50-28)3-13(5-14)27(49)31-7-16-9-38(36-34-16)29-25(47)23(45)21(43)18(11-40)51-29/h3-5,8-9,17-18,20-25,28-29,39-40,42-47H,2,6-7,10-11H2,1H3,(H,30,48)(H,31,49)(H,32,41)/t17-,18-,20-,21-,22+,23+,24+,25+,28+,29+/m1/s1
InChIKeyORAMVBXZWMIFPO-HOROFVOESA-N
MW721.68 g/mol
LogP-4.98
Rot. Bonds12

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

5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide (PubChem CID 155534114) has the molecular formula C29H39N9O13 and a molecular weight of 721.68 g/mol. Its IUPAC name is 5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide
PubChem CID155534114
Molecular FormulaC29H39N9O13
Molecular Weight721.68 g/mol
Exact Mass721.27
IUPAC Name5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide
SMILESCCC(=O)Nc1cc(C(=O)NCc2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc(C(=O)NCc2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C29H39N9O13/c1-2-19(41)32-14-4-12(26(48)30-6-15-8-37(35-33-15)28-24(46)22(44)20(42)17(10-39)50-28)3-13(5-14)27(49)31-7-16-9-38(36-34-16)29-25(47)23(45)21(43)18(11-40)51-29/h3-5,8-9,17-18,20-25,28-29,39-40,42-47H,2,6-7,10-11H2,1H3,(H,30,48)(H,31,49)(H,32,41)/t17-,18-,20-,21-,22+,23+,24+,25+,28+,29+/m1/s1
InChIKeyORAMVBXZWMIFPO-HOROFVOESA-N
XLogP-4.98
TPSA329.02 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.68
LogP ≤ 5-4.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Analyze 5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide (CID 155534114) is 5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide is CCC(=O)Nc1cc(C(=O)NCc2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc(C(=O)NCc2cn([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-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?
The InChIKey is ORAMVBXZWMIFPO-HOROFVOESA-N. The full InChI is InChI=1S/C29H39N9O13/c1-2-19(41)32-14-4-12(26(48)30-6-15-8-37(35-33-15)28-24(46)22(44)20(42)17(10-39)50-28)3-13(5-14)27(49)31-7-16-9-38(36-34-16)29-25(47)23(45)21(43)18(11-40)51-29/h3-5,8-9,17-18,20-25,28-29,39-40,42-47H,2,6-7,10-11H2,1H3,(H,30,48)(H,31,49)(H,32,41)/t17-,18-,20-,21-,22+,23+,24+,25+,28+,29+/m1/s1.
What are the key properties of 5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?
5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 721.68 g/mol, XLogP of -4.98, 12 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 155534114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).