4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide

C78H87N23O11 — CID 71716115

IUPAC4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCCN(C)CCCNC(=O)CCCc9ccc%10ccc%11cccc%12ccc9c%10c%11%12)n(C)c8)n(C)c7)n(C)c6)n5)n(C)c4)n(C)c3)n2)n1
InChIInChI=1S/C78H87N23O11/c1-45(102)82-61-42-99(8)70(89-61)78(112)92-63-44-101(10)69(91-63)77(111)87-54-36-59(97(6)41-54)74(108)84-50-32-56(94(3)37-50)71(105)80-27-13-20-65(104)88-62-43-100(9)68(90-62)76(110)86-53-35-60(98(7)40-53)75(109)85-52-34-58(96(5)39-52)73(107)83-51-33-57(95(4)38-51)72(106)81-29-15-31-93(2)30-14-28-79-64(103)19-12-16-46-21-22-49-24-23-47-17-11-18-48-25-26-55(46)67(49)66(47)48/h11,17-18,21-26,32-44H,12-16,19-20,27-31H2,1-10H3,(H,79,103)(H,80,105)(H,81,106)(H,82,102)(H,83,107)(H,84,108)(H,85,109)(H,86,110)(H,87,111)(H,88,104)(H,92,112)
InChIKeyKCAATYABQDGJBF-UHFFFAOYSA-N
MW1522.70 g/mol
LogP7.68
Rot. Bonds32

About 4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide

4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide (PubChem CID 71716115) has the molecular formula C78H87N23O11 and a molecular weight of 1522.70 g/mol. Its IUPAC name is 4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide
PubChem CID71716115
Molecular FormulaC78H87N23O11
Molecular Weight1522.70 g/mol
Exact Mass1521.70
IUPAC Name4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCCN(C)CCCNC(=O)CCCc9ccc%10ccc%11cccc%12ccc9c%10c%11%12)n(C)c8)n(C)c7)n(C)c6)n5)n(C)c4)n(C)c3)n2)n1
InChIInChI=1S/C78H87N23O11/c1-45(102)82-61-42-99(8)70(89-61)78(112)92-63-44-101(10)69(91-63)77(111)87-54-36-59(97(6)41-54)74(108)84-50-32-56(94(3)37-50)71(105)80-27-13-20-65(104)88-62-43-100(9)68(90-62)76(110)86-53-35-60(98(7)40-53)75(109)85-52-34-58(96(5)39-52)73(107)83-51-33-57(95(4)38-51)72(106)81-29-15-31-93(2)30-14-28-79-64(103)19-12-16-46-21-22-49-24-23-47-17-11-18-48-25-26-55(46)67(49)66(47)48/h11,17-18,21-26,32-44H,12-16,19-20,27-31H2,1-10H3,(H,79,103)(H,80,105)(H,81,106)(H,82,102)(H,83,107)(H,84,108)(H,85,109)(H,86,110)(H,87,111)(H,88,104)(H,92,112)
InChIKeyKCAATYABQDGJBF-UHFFFAOYSA-N
XLogP7.68
TPSA401.45 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001522.70
LogP ≤ 57.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide?
The IUPAC name of 4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide (CID 71716115) is 4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide.
What is the SMILES notation for 4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCCN(C)CCCNC(=O)CCCc9ccc%10ccc%11cccc%12ccc9c%10c%11%12)n(C)c8)n(C)c7)n(C)c6)n5)n(C)c4)n(C)c3)n2)n1.
What is the InChIKey of 4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide?
The InChIKey is KCAATYABQDGJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H87N23O11/c1-45(102)82-61-42-99(8)70(89-61)78(112)92-63-44-101(10)69(91-63)77(111)87-54-36-59(97(6)41-54)74(108)84-50-32-56(94(3)37-50)71(105)80-27-13-20-65(104)88-62-43-100(9)68(90-62)76(110)86-53-35-60(98(7)40-53)75(109)85-52-34-58(96(5)39-52)73(107)83-51-33-57(95(4)38-51)72(106)81-29-15-31-93(2)30-14-28-79-64(103)19-12-16-46-21-22-49-24-23-47-17-11-18-48-25-26-55(46)67(49)66(47)48/h11,17-18,21-26,32-44H,12-16,19-20,27-31H2,1-10H3,(H,79,103)(H,80,105)(H,81,106)(H,82,102)(H,83,107)(H,84,108)(H,85,109)(H,86,110)(H,87,111)(H,88,104)(H,92,112).
What are the key properties of 4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide?
4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide has a molecular weight of 1522.70 g/mol, XLogP of 7.68, 32 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-1-methyl-N-[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[3-[methyl-[3-(4-pyren-1-ylbutanoylamino)propyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]imidazole-2-carboxamide is sourced from PubChem (CID 71716115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).