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

C78H81ClN26O14 — CID 56673757

IUPAC4-acetamido-N-[2-[[5-[[3-[[2-[[2-[[4-[[5-[[5-[[3-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]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)NCCC(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)NCCCC(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCC(=O)Nc8cc(C(=O)Nc9ccc%10[nH]c(C(=O)N%11CC(CCl)c%12c%11cc(O)c%11ccccc%12%11)cc%10c9)n(C)c8)n(C)c7)n(C)c6)n5)n4)n(C)c3)n2)n1
InChIInChI=1S/C78H81ClN26O14/c1-40(106)83-58-36-102(7)68(91-58)76(117)96-61-39-104(9)67(94-61)75(116)88-47-28-54(98(3)35-47)71(112)82-22-19-64(110)90-59-37-103(8)69(92-59)77(118)95-60-38-101(6)66(93-60)74(115)80-20-12-15-62(108)84-44-25-56(100(5)32-44)73(114)87-46-27-53(97(2)34-46)70(111)81-21-18-63(109)85-45-26-55(99(4)33-45)72(113)86-43-16-17-50-41(23-43)24-51(89-50)78(119)105-31-42(30-79)65-49-14-11-10-13-48(49)57(107)29-52(65)105/h10-11,13-14,16-17,23-29,32-39,42,89,107H,12,15,18-22,30-31H2,1-9H3,(H,80,115)(H,81,111)(H,82,112)(H,83,106)(H,84,108)(H,85,109)(H,86,113)(H,87,114)(H,88,116)(H,90,110)(H,95,118)(H,96,117)
InChIKeyIAUVCAHVYHIFJM-UHFFFAOYSA-N
MW1642.13 g/mol
LogP6.18
Rot. Bonds29

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

4-acetamido-N-[2-[[5-[[3-[[2-[[2-[[4-[[5-[[5-[[3-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 56673757) has the molecular formula C78H81ClN26O14 and a molecular weight of 1642.13 g/mol. Its IUPAC name is 4-acetamido-N-[2-[[5-[[3-[[2-[[2-[[4-[[5-[[5-[[3-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[2-[[5-[[3-[[2-[[2-[[4-[[5-[[5-[[3-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
PubChem CID56673757
Molecular FormulaC78H81ClN26O14
Molecular Weight1642.13 g/mol
Exact Mass1640.61
IUPAC Name4-acetamido-N-[2-[[5-[[3-[[2-[[2-[[4-[[5-[[5-[[3-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]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)NCCC(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)NCCCC(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCC(=O)Nc8cc(C(=O)Nc9ccc%10[nH]c(C(=O)N%11CC(CCl)c%12c%11cc(O)c%11ccccc%12%11)cc%10c9)n(C)c8)n(C)c7)n(C)c6)n5)n4)n(C)c3)n2)n1
InChIInChI=1S/C78H81ClN26O14/c1-40(106)83-58-36-102(7)68(91-58)76(117)96-61-39-104(9)67(94-61)75(116)88-47-28-54(98(3)35-47)71(112)82-22-19-64(110)90-59-37-103(8)69(92-59)77(118)95-60-38-101(6)66(93-60)74(115)80-20-12-15-62(108)84-44-25-56(100(5)32-44)73(114)87-46-27-53(97(2)34-46)70(111)81-21-18-63(109)85-45-26-55(99(4)33-45)72(113)86-43-16-17-50-41(23-43)24-51(89-50)78(119)105-31-42(30-79)65-49-14-11-10-13-48(49)57(107)29-52(65)105/h10-11,13-14,16-17,23-29,32-39,42,89,107H,12,15,18-22,30-31H2,1-9H3,(H,80,115)(H,81,111)(H,82,112)(H,83,106)(H,84,108)(H,85,109)(H,86,113)(H,87,114)(H,88,116)(H,90,110)(H,95,118)(H,96,117)
InChIKeyIAUVCAHVYHIFJM-UHFFFAOYSA-N
XLogP6.18
TPSA496.53 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001642.13
LogP ≤ 56.18
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-[[5-[[3-[[2-[[2-[[4-[[5-[[5-[[3-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[2-[[5-[[3-[[2-[[2-[[4-[[5-[[5-[[3-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (CID 56673757) is 4-acetamido-N-[2-[[5-[[3-[[2-[[2-[[4-[[5-[[5-[[3-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]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-[[3-[[2-[[2-[[4-[[5-[[5-[[3-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[2-[[5-[[3-[[2-[[2-[[4-[[5-[[5-[[3-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]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)NCCC(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)NCCCC(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCC(=O)Nc8cc(C(=O)Nc9ccc%10[nH]c(C(=O)N%11CC(CCl)c%12c%11cc(O)c%11ccccc%12%11)cc%10c9)n(C)c8)n(C)c7)n(C)c6)n5)n4)n(C)c3)n2)n1.
What is the InChIKey of 4-acetamido-N-[2-[[5-[[3-[[2-[[2-[[4-[[5-[[5-[[3-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is IAUVCAHVYHIFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H81ClN26O14/c1-40(106)83-58-36-102(7)68(91-58)76(117)96-61-39-104(9)67(94-61)75(116)88-47-28-54(98(3)35-47)71(112)82-22-19-64(110)90-59-37-103(8)69(92-59)77(118)95-60-38-101(6)66(93-60)74(115)80-20-12-15-62(108)84-44-25-56(100(5)32-44)73(114)87-46-27-53(97(2)34-46)70(111)81-21-18-63(109)85-45-26-55(99(4)33-45)72(113)86-43-16-17-50-41(23-43)24-51(89-50)78(119)105-31-42(30-79)65-49-14-11-10-13-48(49)57(107)29-52(65)105/h10-11,13-14,16-17,23-29,32-39,42,89,107H,12,15,18-22,30-31H2,1-9H3,(H,80,115)(H,81,111)(H,82,112)(H,83,106)(H,84,108)(H,85,109)(H,86,113)(H,87,114)(H,88,116)(H,90,110)(H,95,118)(H,96,117).
What are the key properties of 4-acetamido-N-[2-[[5-[[3-[[2-[[2-[[4-[[5-[[5-[[3-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[2-[[5-[[3-[[2-[[2-[[4-[[5-[[5-[[3-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1642.13 g/mol, XLogP of 6.18, 29 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-[[5-[[3-[[2-[[2-[[4-[[5-[[5-[[3-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 56673757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).