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

C32H41N7O13 — CID 86573068

About (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-nitrophenyl)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-nitrophenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide (PubChem CID 86573068) has the molecular formula C32H41N7O13 and a molecular weight of 731.72 g/mol. Its IUPAC name is (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-nitrophenyl)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-nitrophenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide
• PubChem CID: 86573068
• Molecular Formula: C32H41N7O13
• Molecular Weight: 731.72 g/mol
• Exact Mass: 731.28
• IUPAC Name: (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-nitrophenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide
• SMILES: [N-]=[N+]=NCCO[C@H]1C[C@H](C(=O)NCCc2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)NCCc2ccc([N+](=O)[O-])cc2)C[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C32H41N7O13/c33-37-36-13-14-50-24-15-22(30(44)34-11-9-18-1-5-20(6-2-18)38(46)47)23(31(45)35-12-10-19-3-7-21(8-4-19)39(48)49)16-25(24)51-32-29(43)28(42)27(41)26(17-40)52-32/h1-8,22-29,32,40-43H,9-17H2,(H,34,44)(H,35,45)/t22-,23-,24-,25-,26+,27+,28-,29-,32-/m0/s1
• InChIKey: GFATUDRKAWOXQF-JYVQCWHTSA-N
• XLogP: 0.43
• TPSA: 301.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.72
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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': 'nitro_group', '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-nitrophenyl)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-nitrophenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide (CID 86573068) is (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-nitrophenyl)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-nitrophenyl)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-nitrophenyl)ethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxamide is [N-]=[N+]=NCCO[C@H]1C[C@H](C(=O)NCCc2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)NCCc2ccc([N+](=O)[O-])cc2)C[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

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

The InChIKey is GFATUDRKAWOXQF-JYVQCWHTSA-N. The full InChI is InChI=1S/C32H41N7O13/c33-37-36-13-14-50-24-15-22(30(44)34-11-9-18-1-5-20(6-2-18)38(46)47)23(31(45)35-12-10-19-3-7-21(8-4-19)39(48)49)16-25(24)51-32-29(43)28(42)27(41)26(17-40)52-32/h1-8,22-29,32,40-43H,9-17H2,(H,34,44)(H,35,45)/t22-,23-,24-,25-,26+,27+,28-,29-,32-/m0/s1.

What are the key properties of (1S,2S,4S,5S)-4-(2-azidoethoxy)-1-N,2-N-bis[2-(4-nitrophenyl)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-nitrophenyl)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 731.72 g/mol, XLogP of 0.43, 17 rotatable bonds, 6 hydrogen bond donors, and 14 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-nitrophenyl)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 86573068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).