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

C89H92ClN31O15 — CID 177415398

IUPAC4-acetamido-N-[5-[[3-[[2-[[2-[[5-[[2-[[4-[[5-[[2-[[3-[[5-[[5-[[2-[1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-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)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cn(C)c(C(=O)NCCCC(=O)Nc7cc(C(=O)Nc8cn(C)c(C(=O)NCCC(=O)Nc9cc(C(=O)Nc%10cc(C(=O)Nc%11ccc%12[nH]c(C(=O)N%13CC(CCl)c%14c%13ccc%13ccccc%14%13)cc%12c%11)n(C)c%10)n(C)c9)n8)n(C)c7)n6)n(C)c5)n4)n3)n(C)c2)n1
InChIInChI=1S/C89H92ClN31O15/c1-46(122)94-65-41-118(9)76(103-65)86(133)99-54-31-60(111(2)39-54)79(126)92-25-23-72(125)102-66-42-119(10)78(104-66)88(135)110-69-45-120(11)77(107-69)87(134)100-55-33-64(115(6)40-55)83(130)109-67-43-116(7)74(105-67)84(131)91-24-14-17-70(123)95-51-30-63(113(4)36-51)82(129)108-68-44-117(8)75(106-68)85(132)93-26-22-71(124)96-52-29-61(112(3)37-52)81(128)98-53-32-62(114(5)38-53)80(127)97-50-19-20-57-48(27-50)28-58(101-57)89(136)121-35-49(34-90)73-56-16-13-12-15-47(56)18-21-59(73)121/h12-13,15-16,18-21,27-33,36-45,49,101H,14,17,22-26,34-35H2,1-11H3,(H,91,131)(H,92,126)(H,93,132)(H,94,122)(H,95,123)(H,96,124)(H,97,127)(H,98,128)(H,99,133)(H,100,134)(H,102,125)(H,108,129)(H,109,130)(H,110,135)
InChIKeyFDPRVJLEFUJJFS-UHFFFAOYSA-N
MW1871.37 g/mol
LogP7.05
Rot. Bonds33

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

4-acetamido-N-[5-[[3-[[2-[[2-[[5-[[2-[[4-[[5-[[2-[[3-[[5-[[5-[[2-[1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 177415398) has the molecular formula C89H92ClN31O15 and a molecular weight of 1871.37 g/mol. Its IUPAC name is 4-acetamido-N-[5-[[3-[[2-[[2-[[5-[[2-[[4-[[5-[[2-[[3-[[5-[[5-[[2-[1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-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-[[2-[[5-[[2-[[4-[[5-[[2-[[3-[[5-[[5-[[2-[1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID177415398
Molecular FormulaC89H92ClN31O15
Molecular Weight1871.37 g/mol
Exact Mass1869.71
IUPAC Name4-acetamido-N-[5-[[3-[[2-[[2-[[5-[[2-[[4-[[5-[[2-[[3-[[5-[[5-[[2-[1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-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)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cn(C)c(C(=O)NCCCC(=O)Nc7cc(C(=O)Nc8cn(C)c(C(=O)NCCC(=O)Nc9cc(C(=O)Nc%10cc(C(=O)Nc%11ccc%12[nH]c(C(=O)N%13CC(CCl)c%14c%13ccc%13ccccc%14%13)cc%12c%11)n(C)c%10)n(C)c9)n8)n(C)c7)n6)n(C)c5)n4)n3)n(C)c2)n1
InChIInChI=1S/C89H92ClN31O15/c1-46(122)94-65-41-118(9)76(103-65)86(133)99-54-31-60(111(2)39-54)79(126)92-25-23-72(125)102-66-42-119(10)78(104-66)88(135)110-69-45-120(11)77(107-69)87(134)100-55-33-64(115(6)40-55)83(130)109-67-43-116(7)74(105-67)84(131)91-24-14-17-70(123)95-51-30-63(113(4)36-51)82(129)108-68-44-117(8)75(106-68)85(132)93-26-22-71(124)96-52-29-61(112(3)37-52)81(128)98-53-32-62(114(5)38-53)80(127)97-50-19-20-57-48(27-50)28-58(101-57)89(136)121-35-49(34-90)73-56-16-13-12-15-47(56)18-21-59(73)121/h12-13,15-16,18-21,27-33,36-45,49,101H,14,17,22-26,34-35H2,1-11H3,(H,91,131)(H,92,126)(H,93,132)(H,94,122)(H,95,123)(H,96,124)(H,97,127)(H,98,128)(H,99,133)(H,100,134)(H,102,125)(H,108,129)(H,109,130)(H,110,135)
InChIKeyFDPRVJLEFUJJFS-UHFFFAOYSA-N
XLogP7.05
TPSA557.25 Ų
H-Bond Donors15
H-Bond Acceptors30
Rotatable Bonds33
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001871.37
LogP ≤ 57.05
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1030

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-[[3-[[2-[[2-[[5-[[2-[[4-[[5-[[2-[[3-[[5-[[5-[[2-[1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]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-[[3-[[2-[[2-[[5-[[2-[[4-[[5-[[2-[[3-[[5-[[5-[[2-[1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-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-[[2-[[5-[[2-[[4-[[5-[[2-[[3-[[5-[[5-[[2-[1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 177415398) is 4-acetamido-N-[5-[[3-[[2-[[2-[[5-[[2-[[4-[[5-[[2-[[3-[[5-[[5-[[2-[1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-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-[[2-[[5-[[2-[[4-[[5-[[2-[[3-[[5-[[5-[[2-[1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-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-[[2-[[5-[[2-[[4-[[5-[[2-[[3-[[5-[[5-[[2-[1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-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)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cn(C)c(C(=O)NCCCC(=O)Nc7cc(C(=O)Nc8cn(C)c(C(=O)NCCC(=O)Nc9cc(C(=O)Nc%10cc(C(=O)Nc%11ccc%12[nH]c(C(=O)N%13CC(CCl)c%14c%13ccc%13ccccc%14%13)cc%12c%11)n(C)c%10)n(C)c9)n8)n(C)c7)n6)n(C)c5)n4)n3)n(C)c2)n1.
What is the InChIKey of 4-acetamido-N-[5-[[3-[[2-[[2-[[5-[[2-[[4-[[5-[[2-[[3-[[5-[[5-[[2-[1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is FDPRVJLEFUJJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H92ClN31O15/c1-46(122)94-65-41-118(9)76(103-65)86(133)99-54-31-60(111(2)39-54)79(126)92-25-23-72(125)102-66-42-119(10)78(104-66)88(135)110-69-45-120(11)77(107-69)87(134)100-55-33-64(115(6)40-55)83(130)109-67-43-116(7)74(105-67)84(131)91-24-14-17-70(123)95-51-30-63(113(4)36-51)82(129)108-68-44-117(8)75(106-68)85(132)93-26-22-71(124)96-52-29-61(112(3)37-52)81(128)98-53-32-62(114(5)38-53)80(127)97-50-19-20-57-48(27-50)28-58(101-57)89(136)121-35-49(34-90)73-56-16-13-12-15-47(56)18-21-59(73)121/h12-13,15-16,18-21,27-33,36-45,49,101H,14,17,22-26,34-35H2,1-11H3,(H,91,131)(H,92,126)(H,93,132)(H,94,122)(H,95,123)(H,96,124)(H,97,127)(H,98,128)(H,99,133)(H,100,134)(H,102,125)(H,108,129)(H,109,130)(H,110,135).
What are the key properties of 4-acetamido-N-[5-[[3-[[2-[[2-[[5-[[2-[[4-[[5-[[2-[[3-[[5-[[5-[[2-[1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[5-[[3-[[2-[[2-[[5-[[2-[[4-[[5-[[2-[[3-[[5-[[5-[[2-[1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1871.37 g/mol, XLogP of 7.05, 33 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[5-[[3-[[2-[[2-[[5-[[2-[[4-[[5-[[2-[[3-[[5-[[5-[[2-[1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 177415398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).