4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

C66H87N27O13 — CID 118710556

IUPAC4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCCC(=O)Nc7cn(C)c(C(=O)Nc8cc(C(=O)NCCC(=O)NCCCN(C)CCCN)n(C)c8)n7)n(C)c6)n5)n(C)c4)n3)n(C)c2)n1
InChIInChI=1S/C66H87N27O13/c1-38(94)73-47-34-90(7)55(81-47)63(103)74-40-28-45(88(5)31-40)61(101)71-22-16-53(97)79-49-36-92(9)57(83-49)65(105)75-39-26-43(86(3)30-39)59(99)69-19-11-14-52(96)78-48-35-91(8)56(82-48)64(104)76-42-29-46(89(6)33-42)62(102)72-23-17-54(98)80-50-37-93(10)58(84-50)66(106)77-41-27-44(87(4)32-41)60(100)70-21-15-51(95)68-20-13-25-85(2)24-12-18-67/h26-37H,11-25,67H2,1-10H3,(H,68,95)(H,69,99)(H,70,100)(H,71,101)(H,72,102)(H,73,94)(H,74,103)(H,75,105)(H,76,104)(H,77,106)(H,78,96)(H,79,97)(H,80,98)
InChIKeyWPCMJNXEDVLLJU-UHFFFAOYSA-N
MW1466.60 g/mol
LogP0.51
Rot. Bonds36

About 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 118710556) has the molecular formula C66H87N27O13 and a molecular weight of 1466.60 g/mol. Its IUPAC name is 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID118710556
Molecular FormulaC66H87N27O13
Molecular Weight1466.60 g/mol
Exact Mass1465.70
IUPAC Name4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCCC(=O)Nc7cn(C)c(C(=O)Nc8cc(C(=O)NCCC(=O)NCCCN(C)CCCN)n(C)c8)n7)n(C)c6)n5)n(C)c4)n3)n(C)c2)n1
InChIInChI=1S/C66H87N27O13/c1-38(94)73-47-34-90(7)55(81-47)63(103)74-40-28-45(88(5)31-40)61(101)71-22-16-53(97)79-49-36-92(9)57(83-49)65(105)75-39-26-43(86(3)30-39)59(99)69-19-11-14-52(96)78-48-35-91(8)56(82-48)64(104)76-42-29-46(89(6)33-42)62(102)72-23-17-54(98)80-50-37-93(10)58(84-50)66(106)77-41-27-44(87(4)32-41)60(100)70-21-15-51(95)68-20-13-25-85(2)24-12-18-67/h26-37H,11-25,67H2,1-10H3,(H,68,95)(H,69,99)(H,70,100)(H,71,101)(H,72,102)(H,73,94)(H,74,103)(H,75,105)(H,76,104)(H,77,106)(H,78,96)(H,79,97)(H,80,98)
InChIKeyWPCMJNXEDVLLJU-UHFFFAOYSA-N
XLogP0.51
TPSA498.56 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001466.60
LogP ≤ 50.51
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 118710556) is 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCCC(=O)Nc7cn(C)c(C(=O)Nc8cc(C(=O)NCCC(=O)NCCCN(C)CCCN)n(C)c8)n7)n(C)c6)n5)n(C)c4)n3)n(C)c2)n1.
What is the InChIKey of 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is WPCMJNXEDVLLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H87N27O13/c1-38(94)73-47-34-90(7)55(81-47)63(103)74-40-28-45(88(5)31-40)61(101)71-22-16-53(97)79-49-36-92(9)57(83-49)65(105)75-39-26-43(86(3)30-39)59(99)69-19-11-14-52(96)78-48-35-91(8)56(82-48)64(104)76-42-29-46(89(6)33-42)62(102)72-23-17-54(98)80-50-37-93(10)58(84-50)66(106)77-41-27-44(87(4)32-41)60(100)70-21-15-51(95)68-20-13-25-85(2)24-12-18-67/h26-37H,11-25,67H2,1-10H3,(H,68,95)(H,69,99)(H,70,100)(H,71,101)(H,72,102)(H,73,94)(H,74,103)(H,75,105)(H,76,104)(H,77,106)(H,78,96)(H,79,97)(H,80,98).
What are the key properties of 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1466.60 g/mol, XLogP of 0.51, 36 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 118710556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).