2-acetamido-N'-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-N-[6-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[(6-hydrazinyl-6-oxohexyl)amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]pentanediamide

C50H84N16O19 — CID 139257805

About 2-acetamido-N'-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-N-[6-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[(6-hydrazinyl-6-oxohexyl)amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]pentanediamide

2-acetamido-N'-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-N-[6-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[(6-hydrazinyl-6-oxohexyl)amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]pentanediamide (PubChem CID 139257805) has the molecular formula C50H84N16O19 and a molecular weight of 1213.31 g/mol. Its IUPAC name is 2-acetamido-N'-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-N-[6-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[(6-hydrazinyl-6-oxohexyl)amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]pentanediamide.

Molecular Properties

• Compound Name: 2-acetamido-N'-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-N-[6-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[(6-hydrazinyl-6-oxohexyl)amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]pentanediamide
• PubChem CID: 139257805
• Molecular Formula: C50H84N16O19
• Molecular Weight: 1213.31 g/mol
• Exact Mass: 1212.61
• IUPAC Name: 2-acetamido-N'-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-N-[6-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[(6-hydrazinyl-6-oxohexyl)amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]pentanediamide
• SMILES: CC(=O)NC(CCC(=O)NCc1cn(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)nn1)C(=O)NCCCCCC(=O)NC(CCC(=O)NCc1cn(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)nn1)C(=O)NCCCCCC(=O)NN
• InChI: InChI=1S/C50H84N16O19/c1-28(69)56-33(12-14-37(72)54-22-31-24-65(63-61-31)18-20-82-49-41(57-29(2)70)45(78)43(76)35(26-67)84-49)47(80)52-16-8-4-6-10-39(74)59-34(48(81)53-17-9-5-7-11-40(75)60-51)13-15-38(73)55-23-32-25-66(64-62-32)19-21-83-50-42(58-30(3)71)46(79)44(77)36(27-68)85-50/h24-25,33-36,41-46,49-50,67-68,76-79H,4-23,26-27,51H2,1-3H3,(H,52,80)(H,53,81)(H,54,72)(H,55,73)(H,56,69)(H,57,70)(H,58,71)(H,59,74)(H,60,75)/t33?,34?,35-,36-,41-,42-,43-,44-,45-,46-,49-,50-/m1/s1
• InChIKey: JNZNITACGKJATE-WTBLTUHXSA-N
• XLogP: -7.38
• TPSA: 507.64 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.31
LogP ≤ 5	-7.38
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N'-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-N-[6-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[(6-hydrazinyl-6-oxohexyl)amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]pentanediamide?

The IUPAC name of 2-acetamido-N'-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-N-[6-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[(6-hydrazinyl-6-oxohexyl)amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]pentanediamide (CID 139257805) is 2-acetamido-N'-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-N-[6-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[(6-hydrazinyl-6-oxohexyl)amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]pentanediamide.

What is the SMILES notation for 2-acetamido-N'-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-N-[6-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[(6-hydrazinyl-6-oxohexyl)amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]pentanediamide?

The canonical SMILES for 2-acetamido-N'-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-N-[6-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[(6-hydrazinyl-6-oxohexyl)amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]pentanediamide is CC(=O)NC(CCC(=O)NCc1cn(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)nn1)C(=O)NCCCCCC(=O)NC(CCC(=O)NCc1cn(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)nn1)C(=O)NCCCCCC(=O)NN.

What is the InChIKey of 2-acetamido-N'-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-N-[6-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[(6-hydrazinyl-6-oxohexyl)amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]pentanediamide?

The InChIKey is JNZNITACGKJATE-WTBLTUHXSA-N. The full InChI is InChI=1S/C50H84N16O19/c1-28(69)56-33(12-14-37(72)54-22-31-24-65(63-61-31)18-20-82-49-41(57-29(2)70)45(78)43(76)35(26-67)84-49)47(80)52-16-8-4-6-10-39(74)59-34(48(81)53-17-9-5-7-11-40(75)60-51)13-15-38(73)55-23-32-25-66(64-62-32)19-21-83-50-42(58-30(3)71)46(79)44(77)36(27-68)85-50/h24-25,33-36,41-46,49-50,67-68,76-79H,4-23,26-27,51H2,1-3H3,(H,52,80)(H,53,81)(H,54,72)(H,55,73)(H,56,69)(H,57,70)(H,58,71)(H,59,74)(H,60,75)/t33?,34?,35-,36-,41-,42-,43-,44-,45-,46-,49-,50-/m1/s1.

What are the key properties of 2-acetamido-N'-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-N-[6-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[(6-hydrazinyl-6-oxohexyl)amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]pentanediamide?

2-acetamido-N'-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-N-[6-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[(6-hydrazinyl-6-oxohexyl)amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]pentanediamide has a molecular weight of 1213.31 g/mol, XLogP of -7.38, 38 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N'-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-N-[6-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[(6-hydrazinyl-6-oxohexyl)amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]pentanediamide is sourced from PubChem (CID 139257805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).