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

C80H83ClN24O14 — CID 56677071

IUPAC4-acetamido-N-[5-[[5-[[3-[[5-[[5-[[4-[[5-[[5-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCC(=O)Nc8cn(C)c(C(=O)Nc9ccc%10[nH]c(C(=O)N%11CC(CCl)c%12c%11cc(O)c%11ccccc%12%11)cc%10c9)n8)n(C)c7)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n(C)c2)n1
InChIInChI=1S/C80H83ClN24O14/c1-42(106)85-64-40-103(8)71(95-64)79(118)92-51-30-62(102(7)39-51)77(116)91-50-29-58(98(3)38-50)73(112)83-21-18-67(109)87-47-26-61(101(6)35-47)76(115)89-48-27-57(97(2)36-48)72(111)82-20-12-15-66(108)86-46-25-60(100(5)34-46)75(114)90-49-28-59(99(4)37-49)74(113)84-22-19-68(110)94-65-41-104(9)70(96-65)78(117)88-45-16-17-54-43(23-45)24-55(93-54)80(119)105-33-44(32-81)69-53-14-11-10-13-52(53)63(107)31-56(69)105/h10-11,13-14,16-17,23-31,34-41,44,93,107H,12,15,18-22,32-33H2,1-9H3,(H,82,111)(H,83,112)(H,84,113)(H,85,106)(H,86,108)(H,87,109)(H,88,117)(H,89,115)(H,90,114)(H,91,116)(H,92,118)(H,94,110)
InChIKeyQLIPHUWNEKJGHI-UHFFFAOYSA-N
MW1640.15 g/mol
LogP7.39
Rot. Bonds29

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

4-acetamido-N-[5-[[5-[[3-[[5-[[5-[[4-[[5-[[5-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 56677071) has the molecular formula C80H83ClN24O14 and a molecular weight of 1640.15 g/mol. Its IUPAC name is 4-acetamido-N-[5-[[5-[[3-[[5-[[5-[[4-[[5-[[5-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[5-[[5-[[3-[[5-[[5-[[4-[[5-[[5-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID56677071
Molecular FormulaC80H83ClN24O14
Molecular Weight1640.15 g/mol
Exact Mass1638.62
IUPAC Name4-acetamido-N-[5-[[5-[[3-[[5-[[5-[[4-[[5-[[5-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCC(=O)Nc8cn(C)c(C(=O)Nc9ccc%10[nH]c(C(=O)N%11CC(CCl)c%12c%11cc(O)c%11ccccc%12%11)cc%10c9)n8)n(C)c7)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n(C)c2)n1
InChIInChI=1S/C80H83ClN24O14/c1-42(106)85-64-40-103(8)71(95-64)79(118)92-51-30-62(102(7)39-51)77(116)91-50-29-58(98(3)38-50)73(112)83-21-18-67(109)87-47-26-61(101(6)35-47)76(115)89-48-27-57(97(2)36-48)72(111)82-20-12-15-66(108)86-46-25-60(100(5)34-46)75(114)90-49-28-59(99(4)37-49)74(113)84-22-19-68(110)94-65-41-104(9)70(96-65)78(117)88-45-16-17-54-43(23-45)24-55(93-54)80(119)105-33-44(32-81)69-53-14-11-10-13-52(53)63(107)31-56(69)105/h10-11,13-14,16-17,23-31,34-41,44,93,107H,12,15,18-22,32-33H2,1-9H3,(H,82,111)(H,83,112)(H,84,113)(H,85,106)(H,86,108)(H,87,109)(H,88,117)(H,89,115)(H,90,114)(H,91,116)(H,92,118)(H,94,110)
InChIKeyQLIPHUWNEKJGHI-UHFFFAOYSA-N
XLogP7.39
TPSA470.75 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001640.15
LogP ≤ 57.39
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4-acetamido-N-[5-[[5-[[3-[[5-[[5-[[4-[[5-[[5-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]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-acetamido-N-[5-[[5-[[3-[[5-[[5-[[4-[[5-[[5-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[5-[[5-[[3-[[5-[[5-[[4-[[5-[[5-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 56677071) is 4-acetamido-N-[5-[[5-[[3-[[5-[[5-[[4-[[5-[[5-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-acetamido-N-[5-[[5-[[3-[[5-[[5-[[4-[[5-[[5-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[5-[[5-[[3-[[5-[[5-[[4-[[5-[[5-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCC(=O)Nc8cn(C)c(C(=O)Nc9ccc%10[nH]c(C(=O)N%11CC(CCl)c%12c%11cc(O)c%11ccccc%12%11)cc%10c9)n8)n(C)c7)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n(C)c2)n1.
What is the InChIKey of 4-acetamido-N-[5-[[5-[[3-[[5-[[5-[[4-[[5-[[5-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is QLIPHUWNEKJGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H83ClN24O14/c1-42(106)85-64-40-103(8)71(95-64)79(118)92-51-30-62(102(7)39-51)77(116)91-50-29-58(98(3)38-50)73(112)83-21-18-67(109)87-47-26-61(101(6)35-47)76(115)89-48-27-57(97(2)36-48)72(111)82-20-12-15-66(108)86-46-25-60(100(5)34-46)75(114)90-49-28-59(99(4)37-49)74(113)84-22-19-68(110)94-65-41-104(9)70(96-65)78(117)88-45-16-17-54-43(23-45)24-55(93-54)80(119)105-33-44(32-81)69-53-14-11-10-13-52(53)63(107)31-56(69)105/h10-11,13-14,16-17,23-31,34-41,44,93,107H,12,15,18-22,32-33H2,1-9H3,(H,82,111)(H,83,112)(H,84,113)(H,85,106)(H,86,108)(H,87,109)(H,88,117)(H,89,115)(H,90,114)(H,91,116)(H,92,118)(H,94,110).
What are the key properties of 4-acetamido-N-[5-[[5-[[3-[[5-[[5-[[4-[[5-[[5-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[5-[[5-[[3-[[5-[[5-[[4-[[5-[[5-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1640.15 g/mol, XLogP of 7.39, 29 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[5-[[5-[[3-[[5-[[5-[[4-[[5-[[5-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 56677071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).