5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide

C78H81ClN26O14 — CID 46232794

IUPAC5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cnc(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)n6C)n(C)c5)n4)n(C)c3)n(C)c2)n1
InChIInChI=1S/C78H81ClN26O14/c1-40(106)84-58-37-101(6)68(93-58)76(117)89-47-28-56(100(5)36-47)73(114)86-44-25-54(97(2)33-44)71(112)81-21-18-64(110)92-60-39-103(8)69(95-60)77(118)88-46-27-53(98(3)35-46)70(111)80-20-12-15-62(108)96-61-31-83-66(104(61)9)74(115)87-45-26-55(99(4)34-45)72(113)82-22-19-63(109)91-59-38-102(7)67(94-59)75(116)85-43-16-17-50-41(23-43)24-51(90-50)78(119)105-32-42(30-79)65-49-14-11-10-13-48(49)57(107)29-52(65)105/h10-11,13-14,16-17,23-29,31,33-39,42,90,107H,12,15,18-22,30,32H2,1-9H3,(H,80,111)(H,81,112)(H,82,113)(H,84,106)(H,85,116)(H,86,114)(H,87,115)(H,88,118)(H,89,117)(H,91,109)(H,92,110)(H,96,108)
InChIKeyALYZVEYSFCKJLS-UHFFFAOYSA-N
MW1642.13 g/mol
LogP6.18
Rot. Bonds29

About 5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide

5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide (PubChem CID 46232794) has the molecular formula C78H81ClN26O14 and a molecular weight of 1642.13 g/mol. Its IUPAC name is 5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide
PubChem CID46232794
Molecular FormulaC78H81ClN26O14
Molecular Weight1642.13 g/mol
Exact Mass1640.61
IUPAC Name5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cnc(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)n6C)n(C)c5)n4)n(C)c3)n(C)c2)n1
InChIInChI=1S/C78H81ClN26O14/c1-40(106)84-58-37-101(6)68(93-58)76(117)89-47-28-56(100(5)36-47)73(114)86-44-25-54(97(2)33-44)71(112)81-21-18-64(110)92-60-39-103(8)69(95-60)77(118)88-46-27-53(98(3)35-46)70(111)80-20-12-15-62(108)96-61-31-83-66(104(61)9)74(115)87-45-26-55(99(4)34-45)72(113)82-22-19-63(109)91-59-38-102(7)67(94-59)75(116)85-43-16-17-50-41(23-43)24-51(90-50)78(119)105-32-42(30-79)65-49-14-11-10-13-48(49)57(107)29-52(65)105/h10-11,13-14,16-17,23-29,31,33-39,42,90,107H,12,15,18-22,30,32H2,1-9H3,(H,80,111)(H,81,112)(H,82,113)(H,84,106)(H,85,116)(H,86,114)(H,87,115)(H,88,118)(H,89,117)(H,91,109)(H,92,110)(H,96,108)
InChIKeyALYZVEYSFCKJLS-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 5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide?
The IUPAC name of 5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide (CID 46232794) is 5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cnc(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)n6C)n(C)c5)n4)n(C)c3)n(C)c2)n1.
What is the InChIKey of 5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide?
The InChIKey is ALYZVEYSFCKJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H81ClN26O14/c1-40(106)84-58-37-101(6)68(93-58)76(117)89-47-28-56(100(5)36-47)73(114)86-44-25-54(97(2)33-44)71(112)81-21-18-64(110)92-60-39-103(8)69(95-60)77(118)88-46-27-53(98(3)35-46)70(111)80-20-12-15-62(108)96-61-31-83-66(104(61)9)74(115)87-45-26-55(99(4)34-45)72(113)82-22-19-63(109)91-59-38-102(7)67(94-59)75(116)85-43-16-17-50-41(23-43)24-51(90-50)78(119)105-32-42(30-79)65-49-14-11-10-13-48(49)57(107)29-52(65)105/h10-11,13-14,16-17,23-29,31,33-39,42,90,107H,12,15,18-22,30,32H2,1-9H3,(H,80,111)(H,81,112)(H,82,113)(H,84,106)(H,85,116)(H,86,114)(H,87,115)(H,88,118)(H,89,117)(H,91,109)(H,92,110)(H,96,108).
What are the key properties of 5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide?
5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-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 5-[4-[[4-[[4-[3-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[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]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 46232794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).