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

C36H48N12O15 — CID 155512169

IUPAC1-N,3-N,5-N-tris[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide
SMILESC[C@@H]1O[C@H](n2cc(CNC(=O)c3cc(C(=O)NCc4cn([C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)cc(C(=O)NCc4cn([C@H]5O[C@@H](C)[C@@H](O)C(O)[C@@H]5O)nn4)c3)nn2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H48N12O15/c1-13-22(49)25(52)28(55)34(61-13)46-10-19(40-43-46)7-37-31(58)16-4-17(32(59)38-8-20-11-47(44-41-20)35-29(56)26(53)23(50)14(2)62-35)6-18(5-16)33(60)39-9-21-12-48(45-42-21)36-30(57)27(54)24(51)15(3)63-36/h4-6,10-15,22-30,34-36,49-57H,7-9H2,1-3H3,(H,37,58)(H,38,59)(H,39,60)/t13-,14-,15-,22+,23+,24+,25+,26+,27?,28-,29-,30-,34-,35-,36-/m0/s1
InChIKeyDZYRRDGRTRELHI-ZHXUDVFXSA-N
MW888.85 g/mol
LogP-5.75
Rot. Bonds12

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

1-N,3-N,5-N-tris[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide (PubChem CID 155512169) has the molecular formula C36H48N12O15 and a molecular weight of 888.85 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide
PubChem CID155512169
Molecular FormulaC36H48N12O15
Molecular Weight888.85 g/mol
Exact Mass888.34
IUPAC Name1-N,3-N,5-N-tris[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide
SMILESC[C@@H]1O[C@H](n2cc(CNC(=O)c3cc(C(=O)NCc4cn([C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)cc(C(=O)NCc4cn([C@H]5O[C@@H](C)[C@@H](O)C(O)[C@@H]5O)nn4)c3)nn2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H48N12O15/c1-13-22(49)25(52)28(55)34(61-13)46-10-19(40-43-46)7-37-31(58)16-4-17(32(59)38-8-20-11-47(44-41-20)35-29(56)26(53)23(50)14(2)62-35)6-18(5-16)33(60)39-9-21-12-48(45-42-21)36-30(57)27(54)24(51)15(3)63-36/h4-6,10-15,22-30,34-36,49-57H,7-9H2,1-3H3,(H,37,58)(H,38,59)(H,39,60)/t13-,14-,15-,22+,23+,24+,25+,26+,27?,28-,29-,30-,34-,35-,36-/m0/s1
InChIKeyDZYRRDGRTRELHI-ZHXUDVFXSA-N
XLogP-5.75
TPSA389.19 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.85
LogP ≤ 5-5.75
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze 1-N,3-N,5-N-tris[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide (CID 155512169) is 1-N,3-N,5-N-tris[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide is C[C@@H]1O[C@H](n2cc(CNC(=O)c3cc(C(=O)NCc4cn([C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)cc(C(=O)NCc4cn([C@H]5O[C@@H](C)[C@@H](O)C(O)[C@@H]5O)nn4)c3)nn2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-N,3-N,5-N-tris[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide?
The InChIKey is DZYRRDGRTRELHI-ZHXUDVFXSA-N. The full InChI is InChI=1S/C36H48N12O15/c1-13-22(49)25(52)28(55)34(61-13)46-10-19(40-43-46)7-37-31(58)16-4-17(32(59)38-8-20-11-47(44-41-20)35-29(56)26(53)23(50)14(2)62-35)6-18(5-16)33(60)39-9-21-12-48(45-42-21)36-30(57)27(54)24(51)15(3)63-36/h4-6,10-15,22-30,34-36,49-57H,7-9H2,1-3H3,(H,37,58)(H,38,59)(H,39,60)/t13-,14-,15-,22+,23+,24+,25+,26+,27?,28-,29-,30-,34-,35-,36-/m0/s1.
What are the key properties of 1-N,3-N,5-N-tris[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide has a molecular weight of 888.85 g/mol, XLogP of -5.75, 12 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 155512169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).