4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

C79H88N24O12 — CID 71525258

IUPAC4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC[C@@H](NC(=O)CCCc5ccc6ccc7cccc8ccc5c6c78)C(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c8)n(C)c7)n(C)c6)n5)n(C)c4)n(C)c3)n2)n1
InChIInChI=1S/C79H88N24O12/c1-44(104)83-61-41-101(9)70(90-61)79(115)94-63-43-103(11)69(92-63)78(114)88-53-34-59(99(7)40-53)75(111)85-49-31-56(96(4)36-49)72(108)81-28-25-55(89-65(106)18-13-15-45-19-20-48-22-21-46-16-12-17-47-23-24-54(45)67(48)66(46)47)71(107)93-62-42-102(10)68(91-62)77(113)87-52-35-60(100(8)39-52)76(112)86-51-33-58(98(6)38-51)74(110)84-50-32-57(97(5)37-50)73(109)82-29-26-64(105)80-27-14-30-95(2)3/h12,16-17,19-24,31-43,55H,13-15,18,25-30H2,1-11H3,(H,80,105)(H,81,108)(H,82,109)(H,83,104)(H,84,110)(H,85,111)(H,86,112)(H,87,113)(H,88,114)(H,89,106)(H,93,107)(H,94,115)/t55-/m1/s1
InChIKeyQDCDCUMADJSWMM-KZRJWCEASA-N
MW1565.73 g/mol
LogP6.40
Rot. Bonds32

About 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 71525258) has the molecular formula C79H88N24O12 and a molecular weight of 1565.73 g/mol. Its IUPAC name is 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
PubChem CID71525258
Molecular FormulaC79H88N24O12
Molecular Weight1565.73 g/mol
Exact Mass1564.70
IUPAC Name4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC[C@@H](NC(=O)CCCc5ccc6ccc7cccc8ccc5c6c78)C(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c8)n(C)c7)n(C)c6)n5)n(C)c4)n(C)c3)n2)n1
InChIInChI=1S/C79H88N24O12/c1-44(104)83-61-41-101(9)70(90-61)79(115)94-63-43-103(11)69(92-63)78(114)88-53-34-59(99(7)40-53)75(111)85-49-31-56(96(4)36-49)72(108)81-28-25-55(89-65(106)18-13-15-45-19-20-48-22-21-46-16-12-17-47-23-24-54(45)67(48)66(46)47)71(107)93-62-42-102(10)68(91-62)77(113)87-52-35-60(100(8)39-52)76(112)86-51-33-58(98(6)38-51)74(110)84-50-32-57(97(5)37-50)73(109)82-29-26-64(105)80-27-14-30-95(2)3/h12,16-17,19-24,31-43,55H,13-15,18,25-30H2,1-11H3,(H,80,105)(H,81,108)(H,82,109)(H,83,104)(H,84,110)(H,85,111)(H,86,112)(H,87,113)(H,88,114)(H,89,106)(H,93,107)(H,94,115)/t55-/m1/s1
InChIKeyQDCDCUMADJSWMM-KZRJWCEASA-N
XLogP6.40
TPSA430.55 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001565.73
LogP ≤ 56.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (CID 71525258) is 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC[C@@H](NC(=O)CCCc5ccc6ccc7cccc8ccc5c6c78)C(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCC(=O)NCCCN(C)C)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-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is QDCDCUMADJSWMM-KZRJWCEASA-N. The full InChI is InChI=1S/C79H88N24O12/c1-44(104)83-61-41-101(9)70(90-61)79(115)94-63-43-103(11)69(92-63)78(114)88-53-34-59(99(7)40-53)75(111)85-49-31-56(96(4)36-49)72(108)81-28-25-55(89-65(106)18-13-15-45-19-20-48-22-21-46-16-12-17-47-23-24-54(45)67(48)66(46)47)71(107)93-62-42-102(10)68(91-62)77(113)87-52-35-60(100(8)39-52)76(112)86-51-33-58(98(6)38-51)74(110)84-50-32-57(97(5)37-50)73(109)82-29-26-64(105)80-27-14-30-95(2)3/h12,16-17,19-24,31-43,55H,13-15,18,25-30H2,1-11H3,(H,80,105)(H,81,108)(H,82,109)(H,83,104)(H,84,110)(H,85,111)(H,86,112)(H,87,113)(H,88,114)(H,89,106)(H,93,107)(H,94,115)/t55-/m1/s1.
What are the key properties of 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1565.73 g/mol, XLogP of 6.40, 32 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(4-pyren-1-ylbutanoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 71525258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).