(1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-methoxyphenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide

C34H47N5O11 — CID 86573405

About (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-methoxyphenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide

(1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-methoxyphenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide (PubChem CID 86573405) has the molecular formula C34H47N5O11 and a molecular weight of 701.77 g/mol. Its IUPAC name is (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-methoxyphenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-methoxyphenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide
• PubChem CID: 86573405
• Molecular Formula: C34H47N5O11
• Molecular Weight: 701.77 g/mol
• Exact Mass: 701.33
• IUPAC Name: (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-methoxyphenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide
• SMILES: COc1ccc(CCNC(=O)[C@H]2C[C@H](OCCN=[N+]=[N-])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)C[C@@H]2C(=O)NCCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H47N5O11/c1-46-22-7-3-20(4-8-22)11-13-36-32(44)24-17-26(48-16-15-38-39-35)27(49-34-31(43)30(42)29(41)28(19-40)50-34)18-25(24)33(45)37-14-12-21-5-9-23(47-2)10-6-21/h3-10,24-31,34,40-43H,11-19H2,1-2H3,(H,36,44)(H,37,45)/t24-,25-,26-,27-,28+,29+,30-,31-,34-/m0/s1
• InChIKey: NBFQYQCEUICJRU-ZJIBCJOGSA-N
• XLogP: 0.63
• TPSA: 234.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.77
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-methoxyphenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide?

The IUPAC name of (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-methoxyphenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide (CID 86573405) is (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-methoxyphenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide.

What is the SMILES notation for (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-methoxyphenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide?

The canonical SMILES for (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-methoxyphenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide is COc1ccc(CCNC(=O)[C@H]2C[C@H](OCCN=[N+]=[N-])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)C[C@@H]2C(=O)NCCc2ccc(OC)cc2)cc1.

What is the InChIKey of (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-methoxyphenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide?

The InChIKey is NBFQYQCEUICJRU-ZJIBCJOGSA-N. The full InChI is InChI=1S/C34H47N5O11/c1-46-22-7-3-20(4-8-22)11-13-36-32(44)24-17-26(48-16-15-38-39-35)27(49-34-31(43)30(42)29(41)28(19-40)50-34)18-25(24)33(45)37-14-12-21-5-9-23(47-2)10-6-21/h3-10,24-31,34,40-43H,11-19H2,1-2H3,(H,36,44)(H,37,45)/t24-,25-,26-,27-,28+,29+,30-,31-,34-/m0/s1.

What are the key properties of (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-methoxyphenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide?

(1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-methoxyphenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide has a molecular weight of 701.77 g/mol, XLogP of 0.63, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-methoxyphenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 86573405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).