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'-methoxyoctanediamide

C78H98N24O15 — CID 71451393

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'-methoxyoctanediamide
SMILESCONC(=O)CCCCCCC(=O)Nc1ccc(C(=O)NCCC(=O)NCCC(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)NCCCN(C)C)n(C)c9)n(C)c8)n(C)c7)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n2)cc1
InChIInChI=1S/C78H98N24O15/c1-94(2)31-17-28-81-72(110)57-34-51(41-96(57)4)86-75(113)59-36-53(43-98(59)6)88-76(114)61-35-52(42-100(61)8)87-73(111)58-32-49(39-97(58)5)84-66(105)20-16-27-80-71(109)56-33-50(40-95(56)3)85-74(112)60-37-54(44-99(60)7)89-77(115)62-38-55(45-101(62)9)90-78(116)69-92-63(46-102(69)10)91-67(106)26-29-79-64(103)25-30-82-70(108)47-21-23-48(24-22-47)83-65(104)18-14-12-13-15-19-68(107)93-117-11/h21-24,32-46H,12-20,25-31H2,1-11H3,(H,79,103)(H,80,109)(H,81,110)(H,82,108)(H,83,104)(H,84,105)(H,85,112)(H,86,113)(H,87,111)(H,88,114)(H,89,115)(H,90,116)(H,91,106)(H,93,107)
InChIKeyYTJQETKVKXDPQS-UHFFFAOYSA-N
MW1611.79 g/mol
LogP5.36
Rot. Bonds40

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'-methoxyoctanediamide

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'-methoxyoctanediamide (PubChem CID 71451393) has the molecular formula C78H98N24O15 and a molecular weight of 1611.79 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'-methoxyoctanediamide.

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'-methoxyoctanediamide
PubChem CID71451393
Molecular FormulaC78H98N24O15
Molecular Weight1611.79 g/mol
Exact Mass1610.76
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'-methoxyoctanediamide
SMILESCONC(=O)CCCCCCC(=O)Nc1ccc(C(=O)NCCC(=O)NCCC(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)NCCCN(C)C)n(C)c9)n(C)c8)n(C)c7)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n2)cc1
InChIInChI=1S/C78H98N24O15/c1-94(2)31-17-28-81-72(110)57-34-51(41-96(57)4)86-75(113)59-36-53(43-98(59)6)88-76(114)61-35-52(42-100(61)8)87-73(111)58-32-49(39-97(58)5)84-66(105)20-16-27-80-71(109)56-33-50(40-95(56)3)85-74(112)60-37-54(44-99(60)7)89-77(115)62-38-55(45-101(62)9)90-78(116)69-92-63(46-102(69)10)91-67(106)26-29-79-64(103)25-30-82-70(108)47-21-23-48(24-22-47)83-65(104)18-14-12-13-15-19-68(107)93-117-11/h21-24,32-46H,12-20,25-31H2,1-11H3,(H,79,103)(H,80,109)(H,81,110)(H,82,108)(H,83,104)(H,84,105)(H,85,112)(H,86,113)(H,87,111)(H,88,114)(H,89,115)(H,90,116)(H,91,106)(H,93,107)
InChIKeyYTJQETKVKXDPQS-UHFFFAOYSA-N
XLogP5.36
TPSA472.20 Ų
H-Bond Donors14
H-Bond Acceptors25
Rotatable Bonds40
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001611.79
LogP ≤ 55.36
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-methoxyoctanediamide 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'-methoxyoctanediamide?
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'-methoxyoctanediamide (CID 71451393) 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'-methoxyoctanediamide.
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'-methoxyoctanediamide?
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'-methoxyoctanediamide is CONC(=O)CCCCCCC(=O)Nc1ccc(C(=O)NCCC(=O)NCCC(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)NCCCN(C)C)n(C)c9)n(C)c8)n(C)c7)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n2)cc1.
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'-methoxyoctanediamide?
The InChIKey is YTJQETKVKXDPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H98N24O15/c1-94(2)31-17-28-81-72(110)57-34-51(41-96(57)4)86-75(113)59-36-53(43-98(59)6)88-76(114)61-35-52(42-100(61)8)87-73(111)58-32-49(39-97(58)5)84-66(105)20-16-27-80-71(109)56-33-50(40-95(56)3)85-74(112)60-37-54(44-99(60)7)89-77(115)62-38-55(45-101(62)9)90-78(116)69-92-63(46-102(69)10)91-67(106)26-29-79-64(103)25-30-82-70(108)47-21-23-48(24-22-47)83-65(104)18-14-12-13-15-19-68(107)93-117-11/h21-24,32-46H,12-20,25-31H2,1-11H3,(H,79,103)(H,80,109)(H,81,110)(H,82,108)(H,83,104)(H,84,105)(H,85,112)(H,86,113)(H,87,111)(H,88,114)(H,89,115)(H,90,116)(H,91,106)(H,93,107).
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'-methoxyoctanediamide?
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'-methoxyoctanediamide has a molecular weight of 1611.79 g/mol, XLogP of 5.36, 40 rotatable bonds, 14 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'-methoxyoctanediamide is sourced from PubChem (CID 71451393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).