4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide

C83H84ClN25O14 — CID 56670227

IUPAC4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cc(C(=O)Nc2cn(C)c(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)Nc%10ccc%11[nH]c(C(=O)N%12CC(CCl)c%13c%12cc(O)c%12ccccc%13%12)cc%11c%10)n(C)c9)n(C)c8)n(C)c7)n(C)c6)n(C)c5)n(C)c4)n3)n2)n(C)c1
InChIInChI=1S/C83H84ClN25O14/c1-43(110)87-47-24-65(101(3)34-47)80(120)99-68-42-107(9)72(98-68)81(121)86-21-19-70(113)96-67-41-108(10)73(97-67)82(122)94-53-30-64(106(8)40-53)79(119)90-49-26-59(100(2)36-49)74(114)85-20-13-16-69(112)88-48-25-60(102(4)35-48)76(116)91-51-28-62(104(6)38-51)78(118)93-52-29-63(105(7)39-52)77(117)92-50-27-61(103(5)37-50)75(115)89-46-17-18-56-44(22-46)23-57(95-56)83(123)109-33-45(32-84)71-55-15-12-11-14-54(55)66(111)31-58(71)109/h11-12,14-15,17-18,22-31,34-42,45,95,111H,13,16,19-21,32-33H2,1-10H3,(H,85,114)(H,86,121)(H,87,110)(H,88,112)(H,89,115)(H,90,119)(H,91,116)(H,92,117)(H,93,118)(H,94,122)(H,96,113)(H,99,120)
InChIKeyUBLOFYLXYUNWHQ-UHFFFAOYSA-N
MW1691.20 g/mol
LogP8.48
Rot. Bonds28

About 4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide

4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide (PubChem CID 56670227) has the molecular formula C83H84ClN25O14 and a molecular weight of 1691.20 g/mol. Its IUPAC name is 4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide
PubChem CID56670227
Molecular FormulaC83H84ClN25O14
Molecular Weight1691.20 g/mol
Exact Mass1689.63
IUPAC Name4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cc(C(=O)Nc2cn(C)c(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)Nc%10ccc%11[nH]c(C(=O)N%12CC(CCl)c%13c%12cc(O)c%12ccccc%13%12)cc%11c%10)n(C)c9)n(C)c8)n(C)c7)n(C)c6)n(C)c5)n(C)c4)n3)n2)n(C)c1
InChIInChI=1S/C83H84ClN25O14/c1-43(110)87-47-24-65(101(3)34-47)80(120)99-68-42-107(9)72(98-68)81(121)86-21-19-70(113)96-67-41-108(10)73(97-67)82(122)94-53-30-64(106(8)40-53)79(119)90-49-26-59(100(2)36-49)74(114)85-20-13-16-69(112)88-48-25-60(102(4)35-48)76(116)91-51-28-62(104(6)38-51)78(118)93-52-29-63(105(7)39-52)77(117)92-50-27-61(103(5)37-50)75(115)89-46-17-18-56-44(22-46)23-57(95-56)83(123)109-33-45(32-84)71-55-15-12-11-14-54(55)66(111)31-58(71)109/h11-12,14-15,17-18,22-31,34-42,45,95,111H,13,16,19-21,32-33H2,1-10H3,(H,85,114)(H,86,121)(H,87,110)(H,88,112)(H,89,115)(H,90,119)(H,91,116)(H,92,117)(H,93,118)(H,94,122)(H,96,113)(H,99,120)
InChIKeyUBLOFYLXYUNWHQ-UHFFFAOYSA-N
XLogP8.48
TPSA475.68 Ų
H-Bond Donors14
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001691.20
LogP ≤ 58.48
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide (CID 56670227) is 4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cc(C(=O)Nc2cn(C)c(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)Nc%10ccc%11[nH]c(C(=O)N%12CC(CCl)c%13c%12cc(O)c%12ccccc%13%12)cc%11c%10)n(C)c9)n(C)c8)n(C)c7)n(C)c6)n(C)c5)n(C)c4)n3)n2)n(C)c1.
What is the InChIKey of 4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide?
The InChIKey is UBLOFYLXYUNWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H84ClN25O14/c1-43(110)87-47-24-65(101(3)34-47)80(120)99-68-42-107(9)72(98-68)81(121)86-21-19-70(113)96-67-41-108(10)73(97-67)82(122)94-53-30-64(106(8)40-53)79(119)90-49-26-59(100(2)36-49)74(114)85-20-13-16-69(112)88-48-25-60(102(4)35-48)76(116)91-51-28-62(104(6)38-51)78(118)93-52-29-63(105(7)39-52)77(117)92-50-27-61(103(5)37-50)75(115)89-46-17-18-56-44(22-46)23-57(95-56)83(123)109-33-45(32-84)71-55-15-12-11-14-54(55)66(111)31-58(71)109/h11-12,14-15,17-18,22-31,34-42,45,95,111H,13,16,19-21,32-33H2,1-10H3,(H,85,114)(H,86,121)(H,87,110)(H,88,112)(H,89,115)(H,90,119)(H,91,116)(H,92,117)(H,93,118)(H,94,122)(H,96,113)(H,99,120).
What are the key properties of 4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide?
4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide has a molecular weight of 1691.20 g/mol, XLogP of 8.48, 28 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[[4-[[5-[[5-[[5-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-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]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 56670227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).