[5-acetamido-6-[(6R)-2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamoyl]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]methyl 2-methylprop-2-enoate;N'-[5-[[4-[5-[[(6R)-3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carbonyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide

C86H150N14O37 — CID 161041109

About [5-acetamido-6-[(6R)-2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamoyl]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]methyl 2-methylprop-2-enoate;N'-[5-[[4-[5-[[(6R)-3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carbonyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide

[5-acetamido-6-[(6R)-2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamoyl]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]methyl 2-methylprop-2-enoate;N'-[5-[[4-[5-[[(6R)-3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carbonyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide (PubChem CID 161041109) has the molecular formula C86H150N14O37 and a molecular weight of 1972.21 g/mol. Its IUPAC name is [5-acetamido-6-[(6R)-2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamoyl]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]methyl 2-methylprop-2-enoate;N'-[5-[[4-[5-[[(6R)-3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carbonyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide.

Molecular Properties

• Compound Name: [5-acetamido-6-[(6R)-2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamoyl]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]methyl 2-methylprop-2-enoate;N'-[5-[[4-[5-[[(6R)-3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carbonyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide
• PubChem CID: 161041109
• Molecular Formula: C86H150N14O37
• Molecular Weight: 1972.21 g/mol
• Exact Mass: 1971.03
• IUPAC Name: [5-acetamido-6-[(6R)-2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamoyl]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]methyl 2-methylprop-2-enoate;N'-[5-[[4-[5-[[(6R)-3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carbonyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide
• SMILES: C=C(C)C(=O)OCC1OC(OC2C(C(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)O[C@H](C)C(O)C2O)C(NC(C)=O)C(OC)C1O.COC1C(O)C(CO)OC(OC2C(C(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)O[C@H](C)C(O)C2O)C1NC(C)=O
• InChI: InChI=1S/C45H77N7O19.C41H73N7O18/c1-27(2)44(63)68-26-31-38(60)40(67-6)36(49-29(4)53)45(70-31)71-41-39(61)37(59)28(3)69-42(41)43(62)48-22-12-9-15-25-52(66)35(58)19-17-33(56)47-21-11-8-14-24-51(65)34(57)18-16-32(55)46-20-10-7-13-23-50(64)30(5)54;1-25-34(56)36(58)38(66-41-33(45-26(2)50)37(63-4)35(57)28(24-49)65-41)39(64-25)40(59)44-20-10-7-13-23-48(62)32(55)17-15-30(53)43-19-9-6-12-22-47(61)31(54)16-14-29(52)42-18-8-5-11-21-46(60)27(3)51/h28,31,36-42,45,59-61,64-66H,1,7-26H2,2-6H3,(H,46,55)(H,47,56)(H,48,62)(H,49,53);25,28,33-39,41,49,56-58,60-62H,5-24H2,1-4H3,(H,42,52)(H,43,53)(H,44,59)(H,45,50)/t28-,31?,36?,37?,38?,39?,40?,41?,42?,45?;25-,28?,33?,34?,35?,36?,37?,38?,39?,41?/m11/s1
• InChIKey: UAWWCXUUBYNVAS-FVGUMHSCSA-N
• XLogP: -3.73
• TPSA: 717.79 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 37
• Rotatable Bonds: 62
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1972.21
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[(6R)-2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamoyl]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]methyl 2-methylprop-2-enoate;N'-[5-[[4-[5-[[(6R)-3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carbonyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide?

The IUPAC name of [5-acetamido-6-[(6R)-2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamoyl]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]methyl 2-methylprop-2-enoate;N'-[5-[[4-[5-[[(6R)-3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carbonyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide (CID 161041109) is [5-acetamido-6-[(6R)-2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamoyl]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]methyl 2-methylprop-2-enoate;N'-[5-[[4-[5-[[(6R)-3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carbonyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide.

What is the SMILES notation for [5-acetamido-6-[(6R)-2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamoyl]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]methyl 2-methylprop-2-enoate;N'-[5-[[4-[5-[[(6R)-3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carbonyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide?

The canonical SMILES for [5-acetamido-6-[(6R)-2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamoyl]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]methyl 2-methylprop-2-enoate;N'-[5-[[4-[5-[[(6R)-3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carbonyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide is C=C(C)C(=O)OCC1OC(OC2C(C(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)O[C@H](C)C(O)C2O)C(NC(C)=O)C(OC)C1O.COC1C(O)C(CO)OC(OC2C(C(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)O[C@H](C)C(O)C2O)C1NC(C)=O.

What is the InChIKey of [5-acetamido-6-[(6R)-2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamoyl]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]methyl 2-methylprop-2-enoate;N'-[5-[[4-[5-[[(6R)-3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carbonyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide?

The InChIKey is UAWWCXUUBYNVAS-FVGUMHSCSA-N. The full InChI is InChI=1S/C45H77N7O19.C41H73N7O18/c1-27(2)44(63)68-26-31-38(60)40(67-6)36(49-29(4)53)45(70-31)71-41-39(61)37(59)28(3)69-42(41)43(62)48-22-12-9-15-25-52(66)35(58)19-17-33(56)47-21-11-8-14-24-51(65)34(57)18-16-32(55)46-20-10-7-13-23-50(64)30(5)54;1-25-34(56)36(58)38(66-41-33(45-26(2)50)37(63-4)35(57)28(24-49)65-41)39(64-25)40(59)44-20-10-7-13-23-48(62)32(55)17-15-30(53)43-19-9-6-12-22-47(61)31(54)16-14-29(52)42-18-8-5-11-21-46(60)27(3)51/h28,31,36-42,45,59-61,64-66H,1,7-26H2,2-6H3,(H,46,55)(H,47,56)(H,48,62)(H,49,53);25,28,33-39,41,49,56-58,60-62H,5-24H2,1-4H3,(H,42,52)(H,43,53)(H,44,59)(H,45,50)/t28-,31?,36?,37?,38?,39?,40?,41?,42?,45?;25-,28?,33?,34?,35?,36?,37?,38?,39?,41?/m11/s1.

What are the key properties of [5-acetamido-6-[(6R)-2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamoyl]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]methyl 2-methylprop-2-enoate;N'-[5-[[4-[5-[[(6R)-3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carbonyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide?

[5-acetamido-6-[(6R)-2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamoyl]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]methyl 2-methylprop-2-enoate;N'-[5-[[4-[5-[[(6R)-3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carbonyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide has a molecular weight of 1972.21 g/mol, XLogP of -3.73, 62 rotatable bonds, 21 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[(6R)-2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamoyl]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]methyl 2-methylprop-2-enoate;N'-[5-[[4-[5-[[(6R)-3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carbonyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide is sourced from PubChem (CID 161041109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).