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

C27H41N5O14 — CID 5288155

IUPAC5-(azidomethyl)-1-N,3-N-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide
SMILES[N-]=[N+]=NCc1cc(C(=O)NCCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(C(=O)NCCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22+,23+,26+,27+/m1/s1
InChIKeyGKRIMQPDERYOML-LHMXEDMUSA-N
MW659.65 g/mol
LogP-3.63
Rot. Bonds16

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

5-(azidomethyl)-1-N,3-N-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide (PubChem CID 5288155) has the molecular formula C27H41N5O14 and a molecular weight of 659.65 g/mol. Its IUPAC name is 5-(azidomethyl)-1-N,3-N-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-(azidomethyl)-1-N,3-N-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide
PubChem CID5288155
Molecular FormulaC27H41N5O14
Molecular Weight659.65 g/mol
Exact Mass659.27
IUPAC Name5-(azidomethyl)-1-N,3-N-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide
SMILES[N-]=[N+]=NCc1cc(C(=O)NCCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(C(=O)NCCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22+,23+,26+,27+/m1/s1
InChIKeyGKRIMQPDERYOML-LHMXEDMUSA-N
XLogP-3.63
TPSA305.72 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.65
LogP ≤ 5-3.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-1-N,3-N-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-(azidomethyl)-1-N,3-N-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide (CID 5288155) is 5-(azidomethyl)-1-N,3-N-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-(azidomethyl)-1-N,3-N-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-(azidomethyl)-1-N,3-N-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide is [N-]=[N+]=NCc1cc(C(=O)NCCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(C(=O)NCCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of 5-(azidomethyl)-1-N,3-N-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide?
The InChIKey is GKRIMQPDERYOML-LHMXEDMUSA-N. The full InChI is InChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22+,23+,26+,27+/m1/s1.
What are the key properties of 5-(azidomethyl)-1-N,3-N-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide?
5-(azidomethyl)-1-N,3-N-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide has a molecular weight of 659.65 g/mol, XLogP of -3.63, 16 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-1-N,3-N-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 5288155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).