N-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide

C77H96N24O15 — CID 71456723

IUPACN-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)CCNC(=O)c9ccc(NC(=O)CCCCCCC(=O)NO)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C77H96N24O15/c1-93(2)30-16-27-80-71(109)56-33-50(40-95(56)4)85-74(112)58-35-52(42-97(58)6)87-75(113)60-34-51(41-99(60)8)86-72(110)57-31-48(38-96(57)5)83-65(104)19-15-26-79-70(108)55-32-49(39-94(55)3)84-73(111)59-36-53(43-98(59)7)88-76(114)61-37-54(44-100(61)9)89-77(115)68-91-62(45-101(68)10)90-66(105)25-28-78-63(102)24-29-81-69(107)46-20-22-47(23-21-46)82-64(103)17-13-11-12-14-18-67(106)92-116/h20-23,31-45,116H,11-19,24-30H2,1-10H3,(H,78,102)(H,79,108)(H,80,109)(H,81,107)(H,82,103)(H,83,104)(H,84,111)(H,85,112)(H,86,110)(H,87,113)(H,88,114)(H,89,115)(H,90,105)(H,92,106)
InChIKeySCBBAUXNAQNOQO-UHFFFAOYSA-N
MW1597.77 g/mol
LogP5.18
Rot. Bonds39

About N-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide

N-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 71456723) has the molecular formula C77H96N24O15 and a molecular weight of 1597.77 g/mol. Its IUPAC name is N-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide
PubChem CID71456723
Molecular FormulaC77H96N24O15
Molecular Weight1597.77 g/mol
Exact Mass1596.75
IUPAC NameN-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)CCNC(=O)c9ccc(NC(=O)CCCCCCC(=O)NO)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C77H96N24O15/c1-93(2)30-16-27-80-71(109)56-33-50(40-95(56)4)85-74(112)58-35-52(42-97(58)6)87-75(113)60-34-51(41-99(60)8)86-72(110)57-31-48(38-96(57)5)83-65(104)19-15-26-79-70(108)55-32-49(39-94(55)3)84-73(111)59-36-53(43-98(59)7)88-76(114)61-37-54(44-100(61)9)89-77(115)68-91-62(45-101(68)10)90-66(105)25-28-78-63(102)24-29-81-69(107)46-20-22-47(23-21-46)82-64(103)17-13-11-12-14-18-67(106)92-116/h20-23,31-45,116H,11-19,24-30H2,1-10H3,(H,78,102)(H,79,108)(H,80,109)(H,81,107)(H,82,103)(H,83,104)(H,84,111)(H,85,112)(H,86,110)(H,87,113)(H,88,114)(H,89,115)(H,90,105)(H,92,106)
InChIKeySCBBAUXNAQNOQO-UHFFFAOYSA-N
XLogP5.18
TPSA483.20 Ų
H-Bond Donors15
H-Bond Acceptors25
Rotatable Bonds39
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001597.77
LogP ≤ 55.18
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1025

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-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide (CID 71456723) is N-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)CCNC(=O)c9ccc(NC(=O)CCCCCCC(=O)NO)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of N-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide?
The InChIKey is SCBBAUXNAQNOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H96N24O15/c1-93(2)30-16-27-80-71(109)56-33-50(40-95(56)4)85-74(112)58-35-52(42-97(58)6)87-75(113)60-34-51(41-99(60)8)86-72(110)57-31-48(38-96(57)5)83-65(104)19-15-26-79-70(108)55-32-49(39-94(55)3)84-73(111)59-36-53(43-98(59)7)88-76(114)61-37-54(44-100(61)9)89-77(115)68-91-62(45-101(68)10)90-66(105)25-28-78-63(102)24-29-81-69(107)46-20-22-47(23-21-46)82-64(103)17-13-11-12-14-18-67(106)92-116/h20-23,31-45,116H,11-19,24-30H2,1-10H3,(H,78,102)(H,79,108)(H,80,109)(H,81,107)(H,82,103)(H,83,104)(H,84,111)(H,85,112)(H,86,110)(H,87,113)(H,88,114)(H,89,115)(H,90,105)(H,92,106).
What are the key properties of N-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide?
N-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 1597.77 g/mol, XLogP of 5.18, 39 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[[3-[[2-[[5-[[5-[[5-[[4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 71456723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).