[3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate

C89H96ClN27O15 — CID 56680396

IUPAC[3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate
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(OC(=O)[C@@H](N)CCCCN)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/C89H96ClN27O15/c1-47(118)95-51-28-70(109(3)38-51)85(127)107-73-46-115(9)77(106-73)86(128)94-25-22-75(120)104-72-45-116(10)78(105-72)87(129)102-57-34-69(114(8)44-57)84(126)98-53-30-64(108(2)40-53)79(121)93-24-15-19-74(119)96-52-29-65(110(4)39-52)81(123)99-55-32-67(112(6)42-55)83(125)101-56-33-68(113(7)43-56)82(124)100-54-31-66(111(5)41-54)80(122)97-50-20-21-61-48(26-50)27-62(103-61)88(130)117-37-49(36-90)76-59-17-12-11-16-58(59)71(35-63(76)117)132-89(131)60(92)18-13-14-23-91/h11-12,16-17,20-21,26-35,38-46,49,60,103H,13-15,18-19,22-25,36-37,91-92H2,1-10H3,(H,93,121)(H,94,128)(H,95,118)(H,96,119)(H,97,122)(H,98,126)(H,99,123)(H,100,124)(H,101,125)(H,102,129)(H,104,120)(H,107,127)/t49?,60-/m0/s1
InChIKeyQKKWOWWHBKJXFE-ZXZJTQSBSA-N
MW1819.37 g/mol
LogP8.13
Rot. Bonds34

About [3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate

[3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate (PubChem CID 56680396) has the molecular formula C89H96ClN27O15 and a molecular weight of 1819.37 g/mol. Its IUPAC name is [3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name[3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate
PubChem CID56680396
Molecular FormulaC89H96ClN27O15
Molecular Weight1819.37 g/mol
Exact Mass1817.73
IUPAC Name[3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate
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(OC(=O)[C@@H](N)CCCCN)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/C89H96ClN27O15/c1-47(118)95-51-28-70(109(3)38-51)85(127)107-73-46-115(9)77(106-73)86(128)94-25-22-75(120)104-72-45-116(10)78(105-72)87(129)102-57-34-69(114(8)44-57)84(126)98-53-30-64(108(2)40-53)79(121)93-24-15-19-74(119)96-52-29-65(110(4)39-52)81(123)99-55-32-67(112(6)42-55)83(125)101-56-33-68(113(7)43-56)82(124)100-54-31-66(111(5)41-54)80(122)97-50-20-21-61-48(26-50)27-62(103-61)88(130)117-37-49(36-90)76-59-17-12-11-16-58(59)71(35-63(76)117)132-89(131)60(92)18-13-14-23-91/h11-12,16-17,20-21,26-35,38-46,49,60,103H,13-15,18-19,22-25,36-37,91-92H2,1-10H3,(H,93,121)(H,94,128)(H,95,118)(H,96,119)(H,97,122)(H,98,126)(H,99,123)(H,100,124)(H,101,125)(H,102,129)(H,104,120)(H,107,127)/t49?,60-/m0/s1
InChIKeyQKKWOWWHBKJXFE-ZXZJTQSBSA-N
XLogP8.13
TPSA533.79 Ų
H-Bond Donors15
H-Bond Acceptors28
Rotatable Bonds34
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001819.37
LogP ≤ 58.13
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate 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 [3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate?
The IUPAC name of [3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate (CID 56680396) is [3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate.
What is the SMILES notation for [3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate?
The canonical SMILES for [3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate 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(OC(=O)[C@@H](N)CCCCN)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 [3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate?
The InChIKey is QKKWOWWHBKJXFE-ZXZJTQSBSA-N. The full InChI is InChI=1S/C89H96ClN27O15/c1-47(118)95-51-28-70(109(3)38-51)85(127)107-73-46-115(9)77(106-73)86(128)94-25-22-75(120)104-72-45-116(10)78(105-72)87(129)102-57-34-69(114(8)44-57)84(126)98-53-30-64(108(2)40-53)79(121)93-24-15-19-74(119)96-52-29-65(110(4)39-52)81(123)99-55-32-67(112(6)42-55)83(125)101-56-33-68(113(7)43-56)82(124)100-54-31-66(111(5)41-54)80(122)97-50-20-21-61-48(26-50)27-62(103-61)88(130)117-37-49(36-90)76-59-17-12-11-16-58(59)71(35-63(76)117)132-89(131)60(92)18-13-14-23-91/h11-12,16-17,20-21,26-35,38-46,49,60,103H,13-15,18-19,22-25,36-37,91-92H2,1-10H3,(H,93,121)(H,94,128)(H,95,118)(H,96,119)(H,97,122)(H,98,126)(H,99,123)(H,100,124)(H,101,125)(H,102,129)(H,104,120)(H,107,127)/t49?,60-/m0/s1.
What are the key properties of [3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate?
[3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate has a molecular weight of 1819.37 g/mol, XLogP of 8.13, 34 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 56680396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).