2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide

C40H58N12O9 — CID 11722009

About 2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide

2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide (PubChem CID 11722009) has the molecular formula C40H58N12O9 and a molecular weight of 850.98 g/mol. Its IUPAC name is 2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide
• PubChem CID: 11722009
• Molecular Formula: C40H58N12O9
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.44
• IUPAC Name: 2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide
• SMILES: N[C@@H]1C[C@H](N)[C@@H](OCCCCc2cn(CC(=O)Nc3ccc(Oc4ccc(NC(=O)Cn5cc(CCCCO[C@H]6[C@H](O)[C@@H](O)[C@H](N)C[C@@H]6N)nn5)cc4)cc3)nn2)[C@H](O)C1O
• InChI: InChI=1S/C40H58N12O9/c41-29-17-31(43)39(37(57)35(29)55)59-15-3-1-5-25-19-51(49-47-25)21-33(53)45-23-7-11-27(12-8-23)61-28-13-9-24(10-14-28)46-34(54)22-52-20-26(48-50-52)6-2-4-16-60-40-32(44)18-30(42)36(56)38(40)58/h7-14,19-20,29-32,35-40,55-58H,1-6,15-18,21-22,41-44H2,(H,45,53)(H,46,54)/t29-,30-,31+,32+,35+,36?,37-,38-,39-,40-/m1/s1
• InChIKey: UWXKCBOVOJSTFJ-UBHPVNNNSA-N
• XLogP: -1.08
• TPSA: 332.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide?

The IUPAC name of 2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide (CID 11722009) is 2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide.

What is the SMILES notation for 2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide?

The canonical SMILES for 2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide is N[C@@H]1C[C@H](N)[C@@H](OCCCCc2cn(CC(=O)Nc3ccc(Oc4ccc(NC(=O)Cn5cc(CCCCO[C@H]6[C@H](O)[C@@H](O)[C@H](N)C[C@@H]6N)nn5)cc4)cc3)nn2)[C@H](O)C1O.

What is the InChIKey of 2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide?

The InChIKey is UWXKCBOVOJSTFJ-UBHPVNNNSA-N. The full InChI is InChI=1S/C40H58N12O9/c41-29-17-31(43)39(37(57)35(29)55)59-15-3-1-5-25-19-51(49-47-25)21-33(53)45-23-7-11-27(12-8-23)61-28-13-9-24(10-14-28)46-34(54)22-52-20-26(48-50-52)6-2-4-16-60-40-32(44)18-30(42)36(56)38(40)58/h7-14,19-20,29-32,35-40,55-58H,1-6,15-18,21-22,41-44H2,(H,45,53)(H,46,54)/t29-,30-,31+,32+,35+,36?,37-,38-,39-,40-/m1/s1.

What are the key properties of 2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide?

2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide has a molecular weight of 850.98 g/mol, XLogP of -1.08, 20 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide is sourced from PubChem (CID 11722009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).