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-[8-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[[8-[[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]-8-oxooctyl]amino]-1,5-dioxopentan-2-yl]amino]-8-oxooctyl]pentanediamide

C78H131N23O28 — CID 139257846

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-[8-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[[8-[[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]-8-oxooctyl]amino]-1,5-dioxopentan-2-yl]amino]-8-oxooctyl]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-[8-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[[8-[[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]-8-oxooctyl]amino]-1,5-dioxopentan-2-yl]amino]-8-oxooctyl]pentanediamide (PubChem CID 139257846) has the molecular formula C78H131N23O28 and a molecular weight of 1839.04 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-[8-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[[8-[[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]-8-oxooctyl]amino]-1,5-dioxopentan-2-yl]amino]-8-oxooctyl]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-[8-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[[8-[[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]-8-oxooctyl]amino]-1,5-dioxopentan-2-yl]amino]-8-oxooctyl]pentanediamide
• PubChem CID: 139257846
• Molecular Formula: C78H131N23O28
• Molecular Weight: 1839.04 g/mol
• Exact Mass: 1837.95
• 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-[8-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[[8-[[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]-8-oxooctyl]amino]-1,5-dioxopentan-2-yl]amino]-8-oxooctyl]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)NCCCCCCCC(=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)NCCCCCCCC(=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/C78H131N23O28/c1-45(105)86-52(21-24-58(109)83-36-49-39-99(96-93-49)30-33-124-76-64(87-46(2)106)70(118)67(115)55(42-102)127-76)73(121)80-27-15-9-5-7-12-18-61(112)90-53(22-25-59(110)84-37-50-40-100(97-94-50)31-34-125-77-65(88-47(3)107)71(119)68(116)56(43-103)128-77)74(122)81-28-16-10-6-8-13-19-62(113)91-54(75(123)82-29-17-11-14-20-63(114)92-79)23-26-60(111)85-38-51-41-101(98-95-51)32-35-126-78-66(89-48(4)108)72(120)69(117)57(44-104)129-78/h39-41,52-57,64-72,76-78,102-104,115-120H,5-38,42-44,79H2,1-4H3,(H,80,121)(H,81,122)(H,82,123)(H,83,109)(H,84,110)(H,85,111)(H,86,105)(H,87,106)(H,88,107)(H,89,108)(H,90,112)(H,91,113)(H,92,114)/t52?,53?,54?,55-,56-,57-,64-,65-,66-,67-,68-,69-,70-,71-,72-,76-,77-,78-/m1/s1
• InChIKey: UTPOYYYXKBWABT-MBRYOXSASA-N
• XLogP: -9.01
• TPSA: 733.90 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 38
• Rotatable Bonds: 61
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1839.04
LogP ≤ 5	-9.01
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	38

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-[8-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[[8-[[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]-8-oxooctyl]amino]-1,5-dioxopentan-2-yl]amino]-8-oxooctyl]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-[8-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[[8-[[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]-8-oxooctyl]amino]-1,5-dioxopentan-2-yl]amino]-8-oxooctyl]pentanediamide (CID 139257846) 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-[8-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[[8-[[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]-8-oxooctyl]amino]-1,5-dioxopentan-2-yl]amino]-8-oxooctyl]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-[8-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[[8-[[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]-8-oxooctyl]amino]-1,5-dioxopentan-2-yl]amino]-8-oxooctyl]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-[8-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[[8-[[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]-8-oxooctyl]amino]-1,5-dioxopentan-2-yl]amino]-8-oxooctyl]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)NCCCCCCCC(=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)NCCCCCCCC(=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-[8-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[[8-[[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]-8-oxooctyl]amino]-1,5-dioxopentan-2-yl]amino]-8-oxooctyl]pentanediamide?

The InChIKey is UTPOYYYXKBWABT-MBRYOXSASA-N. The full InChI is InChI=1S/C78H131N23O28/c1-45(105)86-52(21-24-58(109)83-36-49-39-99(96-93-49)30-33-124-76-64(87-46(2)106)70(118)67(115)55(42-102)127-76)73(121)80-27-15-9-5-7-12-18-61(112)90-53(22-25-59(110)84-37-50-40-100(97-94-50)31-34-125-77-65(88-47(3)107)71(119)68(116)56(43-103)128-77)74(122)81-28-16-10-6-8-13-19-62(113)91-54(75(123)82-29-17-11-14-20-63(114)92-79)23-26-60(111)85-38-51-41-101(98-95-51)32-35-126-78-66(89-48(4)108)72(120)69(117)57(44-104)129-78/h39-41,52-57,64-72,76-78,102-104,115-120H,5-38,42-44,79H2,1-4H3,(H,80,121)(H,81,122)(H,82,123)(H,83,109)(H,84,110)(H,85,111)(H,86,105)(H,87,106)(H,88,107)(H,89,108)(H,90,112)(H,91,113)(H,92,114)/t52?,53?,54?,55-,56-,57-,64-,65-,66-,67-,68-,69-,70-,71-,72-,76-,77-,78-/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-[8-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[[8-[[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]-8-oxooctyl]amino]-1,5-dioxopentan-2-yl]amino]-8-oxooctyl]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-[8-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[[8-[[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]-8-oxooctyl]amino]-1,5-dioxopentan-2-yl]amino]-8-oxooctyl]pentanediamide has a molecular weight of 1839.04 g/mol, XLogP of -9.01, 61 rotatable bonds, 23 hydrogen bond donors, and 38 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-[8-[[5-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylamino]-1-[[8-[[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]-8-oxooctyl]amino]-1,5-dioxopentan-2-yl]amino]-8-oxooctyl]pentanediamide is sourced from PubChem (CID 139257846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).