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

C29H39N9O11 — CID 155549649

IUPAC5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide
SMILESCCC(=O)Nc1cc(C(=O)NCc2cn([C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc(C(=O)NCc2cn([C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C29H39N9O11/c1-4-19(39)32-16-6-14(26(46)30-8-17-10-37(35-33-17)28-24(44)22(42)20(40)12(2)48-28)5-15(7-16)27(47)31-9-18-11-38(36-34-18)29-25(45)23(43)21(41)13(3)49-29/h5-7,10-13,20-25,28-29,40-45H,4,8-9H2,1-3H3,(H,30,46)(H,31,47)(H,32,39)/t12-,13-,20+,21+,22+,23+,24-,25-,28-,29-/m0/s1
InChIKeyFKTXVTQCXFRYNJ-QSGMOUJWSA-N
MW689.68 g/mol
LogP-2.92
Rot. Bonds10

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

5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide (PubChem CID 155549649) has the molecular formula C29H39N9O11 and a molecular weight of 689.68 g/mol. Its IUPAC name is 5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide
PubChem CID155549649
Molecular FormulaC29H39N9O11
Molecular Weight689.68 g/mol
Exact Mass689.28
IUPAC Name5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide
SMILESCCC(=O)Nc1cc(C(=O)NCc2cn([C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc(C(=O)NCc2cn([C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C29H39N9O11/c1-4-19(39)32-16-6-14(26(46)30-8-17-10-37(35-33-17)28-24(44)22(42)20(40)12(2)48-28)5-15(7-16)27(47)31-9-18-11-38(36-34-18)29-25(45)23(43)21(41)13(3)49-29/h5-7,10-13,20-25,28-29,40-45H,4,8-9H2,1-3H3,(H,30,46)(H,31,47)(H,32,39)/t12-,13-,20+,21+,22+,23+,24-,25-,28-,29-/m0/s1
InChIKeyFKTXVTQCXFRYNJ-QSGMOUJWSA-N
XLogP-2.92
TPSA288.56 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.68
LogP ≤ 5-2.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze 5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-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,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide (CID 155549649) is 5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-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,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide is CCC(=O)Nc1cc(C(=O)NCc2cn([C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc(C(=O)NCc2cn([C@H]3O[C@@H](C)[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,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?
The InChIKey is FKTXVTQCXFRYNJ-QSGMOUJWSA-N. The full InChI is InChI=1S/C29H39N9O11/c1-4-19(39)32-16-6-14(26(46)30-8-17-10-37(35-33-17)28-24(44)22(42)20(40)12(2)48-28)5-15(7-16)27(47)31-9-18-11-38(36-34-18)29-25(45)23(43)21(41)13(3)49-29/h5-7,10-13,20-25,28-29,40-45H,4,8-9H2,1-3H3,(H,30,46)(H,31,47)(H,32,39)/t12-,13-,20+,21+,22+,23+,24-,25-,28-,29-/m0/s1.
What are the key properties of 5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?
5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 689.68 g/mol, XLogP of -2.92, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propanoylamino)-1-N,3-N-bis[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 155549649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).