N-[4-[[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]carbamoyl]phenyl]-N'-hydroxyoctanediamide

C74H91N23O14 — CID 71451394

IUPACN-[4-[[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]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)c9ccc(NC(=O)CCCCCCC(=O)NO)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C74H91N23O14/c1-89(2)28-16-26-76-68(104)54-31-48(38-91(54)4)81-71(107)56-33-50(40-93(56)6)83-72(108)58-32-49(39-95(58)8)82-69(105)55-29-46(36-92(55)5)79-62(99)19-15-25-75-67(103)53-30-47(37-90(53)3)80-70(106)57-34-51(41-94(57)7)84-73(109)59-35-52(42-96(59)9)85-74(110)65-87-60(43-97(65)10)86-63(100)24-27-77-66(102)44-20-22-45(23-21-44)78-61(98)17-13-11-12-14-18-64(101)88-111/h20-23,29-43,111H,11-19,24-28H2,1-10H3,(H,75,103)(H,76,104)(H,77,102)(H,78,98)(H,79,99)(H,80,106)(H,81,107)(H,82,105)(H,83,108)(H,84,109)(H,85,110)(H,86,100)(H,88,101)
InChIKeyRZNSMMJHOPYJII-UHFFFAOYSA-N
MW1526.69 g/mol
LogP5.68
Rot. Bonds36

About N-[4-[[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]carbamoyl]phenyl]-N'-hydroxyoctanediamide

N-[4-[[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]carbamoyl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 71451394) has the molecular formula C74H91N23O14 and a molecular weight of 1526.69 g/mol. Its IUPAC name is N-[4-[[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]carbamoyl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[4-[[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]carbamoyl]phenyl]-N'-hydroxyoctanediamide
PubChem CID71451394
Molecular FormulaC74H91N23O14
Molecular Weight1526.69 g/mol
Exact Mass1525.71
IUPAC NameN-[4-[[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]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)c9ccc(NC(=O)CCCCCCC(=O)NO)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C74H91N23O14/c1-89(2)28-16-26-76-68(104)54-31-48(38-91(54)4)81-71(107)56-33-50(40-93(56)6)83-72(108)58-32-49(39-95(58)8)82-69(105)55-29-46(36-92(55)5)79-62(99)19-15-25-75-67(103)53-30-47(37-90(53)3)80-70(106)57-34-51(41-94(57)7)84-73(109)59-35-52(42-96(59)9)85-74(110)65-87-60(43-97(65)10)86-63(100)24-27-77-66(102)44-20-22-45(23-21-44)78-61(98)17-13-11-12-14-18-64(101)88-111/h20-23,29-43,111H,11-19,24-28H2,1-10H3,(H,75,103)(H,76,104)(H,77,102)(H,78,98)(H,79,99)(H,80,106)(H,81,107)(H,82,105)(H,83,108)(H,84,109)(H,85,110)(H,86,100)(H,88,101)
InChIKeyRZNSMMJHOPYJII-UHFFFAOYSA-N
XLogP5.68
TPSA454.10 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001526.69
LogP ≤ 55.68
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-[[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]carbamoyl]phenyl]-N'-hydroxyoctanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[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]carbamoyl]phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-[[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]carbamoyl]phenyl]-N'-hydroxyoctanediamide (CID 71451394) is N-[4-[[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]carbamoyl]phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-[[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]carbamoyl]phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-[[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]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)c9ccc(NC(=O)CCCCCCC(=O)NO)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of N-[4-[[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]carbamoyl]phenyl]-N'-hydroxyoctanediamide?
The InChIKey is RZNSMMJHOPYJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H91N23O14/c1-89(2)28-16-26-76-68(104)54-31-48(38-91(54)4)81-71(107)56-33-50(40-93(56)6)83-72(108)58-32-49(39-95(58)8)82-69(105)55-29-46(36-92(55)5)79-62(99)19-15-25-75-67(103)53-30-47(37-90(53)3)80-70(106)57-34-51(41-94(57)7)84-73(109)59-35-52(42-96(59)9)85-74(110)65-87-60(43-97(65)10)86-63(100)24-27-77-66(102)44-20-22-45(23-21-44)78-61(98)17-13-11-12-14-18-64(101)88-111/h20-23,29-43,111H,11-19,24-28H2,1-10H3,(H,75,103)(H,76,104)(H,77,102)(H,78,98)(H,79,99)(H,80,106)(H,81,107)(H,82,105)(H,83,108)(H,84,109)(H,85,110)(H,86,100)(H,88,101).
What are the key properties of N-[4-[[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]carbamoyl]phenyl]-N'-hydroxyoctanediamide?
N-[4-[[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]carbamoyl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 1526.69 g/mol, XLogP of 5.68, 36 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[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]carbamoyl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 71451394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).