N-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide

C75H93N23O14 — CID 71462101

IUPACN-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCCN(C)CCCNC(=O)c9ccc(NC(=O)CCCCCCC(=O)NO)cc9)n(C)c8)n(C)c7)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n(C)c2)n1
InChIInChI=1S/C75H93N23O14/c1-45(99)79-62-44-98(10)66(88-62)75(111)87-54-36-61(97(9)43-54)74(110)86-53-35-59(95(7)42-53)71(107)82-49-31-55(91(3)38-49)68(104)77-25-15-20-64(101)81-48-30-57(93(5)37-48)70(106)84-51-33-60(96(8)40-51)73(109)85-52-34-58(94(6)41-52)72(108)83-50-32-56(92(4)39-50)69(105)78-27-17-29-90(2)28-16-26-76-67(103)46-21-23-47(24-22-46)80-63(100)18-13-11-12-14-19-65(102)89-112/h21-24,30-44,112H,11-20,25-29H2,1-10H3,(H,76,103)(H,77,104)(H,78,105)(H,79,99)(H,80,100)(H,81,101)(H,82,107)(H,83,108)(H,84,106)(H,85,109)(H,86,110)(H,87,111)(H,89,102)
InChIKeyIAPMIDRTJSXFOZ-UHFFFAOYSA-N
MW1540.72 g/mol
LogP6.07
Rot. Bonds37

About N-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide

N-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 71462101) has the molecular formula C75H93N23O14 and a molecular weight of 1540.72 g/mol. Its IUPAC name is N-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide
PubChem CID71462101
Molecular FormulaC75H93N23O14
Molecular Weight1540.72 g/mol
Exact Mass1539.73
IUPAC NameN-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCCN(C)CCCNC(=O)c9ccc(NC(=O)CCCCCCC(=O)NO)cc9)n(C)c8)n(C)c7)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n(C)c2)n1
InChIInChI=1S/C75H93N23O14/c1-45(99)79-62-44-98(10)66(88-62)75(111)87-54-36-61(97(9)43-54)74(110)86-53-35-59(95(7)42-53)71(107)82-49-31-55(91(3)38-49)68(104)77-25-15-20-64(101)81-48-30-57(93(5)37-48)70(106)84-51-33-60(96(8)40-51)73(109)85-52-34-58(94(6)41-52)72(108)83-50-32-56(92(4)39-50)69(105)78-27-17-29-90(2)28-16-26-76-67(103)46-21-23-47(24-22-46)80-63(100)18-13-11-12-14-19-65(102)89-112/h21-24,30-44,112H,11-20,25-29H2,1-10H3,(H,76,103)(H,77,104)(H,78,105)(H,79,99)(H,80,100)(H,81,101)(H,82,107)(H,83,108)(H,84,106)(H,85,109)(H,86,110)(H,87,111)(H,89,102)
InChIKeyIAPMIDRTJSXFOZ-UHFFFAOYSA-N
XLogP6.07
TPSA454.10 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds37
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001540.72
LogP ≤ 56.07
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze N-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide (CID 71462101) is N-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide is CC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCCN(C)CCCNC(=O)c9ccc(NC(=O)CCCCCCC(=O)NO)cc9)n(C)c8)n(C)c7)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n(C)c2)n1.
What is the InChIKey of N-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide?
The InChIKey is IAPMIDRTJSXFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H93N23O14/c1-45(99)79-62-44-98(10)66(88-62)75(111)87-54-36-61(97(9)43-54)74(110)86-53-35-59(95(7)42-53)71(107)82-49-31-55(91(3)38-49)68(104)77-25-15-20-64(101)81-48-30-57(93(5)37-48)70(106)84-51-33-60(96(8)40-51)73(109)85-52-34-58(94(6)41-52)72(108)83-50-32-56(92(4)39-50)69(105)78-27-17-29-90(2)28-16-26-76-67(103)46-21-23-47(24-22-46)80-63(100)18-13-11-12-14-19-65(102)89-112/h21-24,30-44,112H,11-20,25-29H2,1-10H3,(H,76,103)(H,77,104)(H,78,105)(H,79,99)(H,80,100)(H,81,101)(H,82,107)(H,83,108)(H,84,106)(H,85,109)(H,86,110)(H,87,111)(H,89,102).
What are the key properties of N-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide?
N-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 1540.72 g/mol, XLogP of 6.07, 37 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 71462101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).