3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide

C98H103I2N27O19 — CID 89202684

IUPAC3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide
SMILESCOCCOCCNC(=O)c1ccc2c(O)cc3c(c2c1)C(CI)CN3C(=O)Cc1ccc2c(O)cc3c(c2c1)C(CI)CN3C(=O)c1cc2cc(NC(=O)CCNC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCNC(=O)c7nc(NC(=O)c8nc(NC(=O)c9nc(NC(=O)c%10nc(NC(=O)CN(C)C)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)ccc2o1
InChIInChI=1S/C98H103I2N27O19/c1-117(2)50-81(132)109-75-46-123(8)86(110-75)95(140)115-77-48-125(10)88(112-77)97(142)116-78-49-124(9)87(113-78)96(141)114-76-47-122(7)85(111-76)94(139)101-21-12-13-79(130)105-57-32-68(119(4)42-57)91(136)107-59-34-70(121(6)44-59)93(138)108-60-35-69(120(5)45-60)92(137)106-58-33-67(118(3)43-58)90(135)102-22-20-80(131)104-56-16-19-73-53(29-56)31-74(146-73)98(143)127-41-55(39-100)83-63-27-51(14-17-61(63)72(129)37-66(83)127)28-82(133)126-40-54(38-99)84-64-30-52(15-18-62(64)71(128)36-65(84)126)89(134)103-23-24-145-26-25-144-11/h14-19,27,29-37,42-49,54-55,128-129H,12-13,20-26,28,38-41,50H2,1-11H3,(H,101,139)(H,102,135)(H,103,134)(H,104,131)(H,105,130)(H,106,137)(H,107,136)(H,108,138)(H,109,132)(H,114,141)(H,115,140)(H,116,142)
InChIKeyGUWXVPSWZOXYLU-UHFFFAOYSA-N
MW2216.88 g/mol
LogP9.04
Rot. Bonds38

About 3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide

3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide (PubChem CID 89202684) has the molecular formula C98H103I2N27O19 and a molecular weight of 2216.88 g/mol. Its IUPAC name is 3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide.

Molecular Properties

Compound Name3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide
PubChem CID89202684
Molecular FormulaC98H103I2N27O19
Molecular Weight2216.88 g/mol
Exact Mass2215.60
IUPAC Name3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide
SMILESCOCCOCCNC(=O)c1ccc2c(O)cc3c(c2c1)C(CI)CN3C(=O)Cc1ccc2c(O)cc3c(c2c1)C(CI)CN3C(=O)c1cc2cc(NC(=O)CCNC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCNC(=O)c7nc(NC(=O)c8nc(NC(=O)c9nc(NC(=O)c%10nc(NC(=O)CN(C)C)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)ccc2o1
InChIInChI=1S/C98H103I2N27O19/c1-117(2)50-81(132)109-75-46-123(8)86(110-75)95(140)115-77-48-125(10)88(112-77)97(142)116-78-49-124(9)87(113-78)96(141)114-76-47-122(7)85(111-76)94(139)101-21-12-13-79(130)105-57-32-68(119(4)42-57)91(136)107-59-34-70(121(6)44-59)93(138)108-60-35-69(120(5)45-60)92(137)106-58-33-67(118(3)43-58)90(135)102-22-20-80(131)104-56-16-19-73-53(29-56)31-74(146-73)98(143)127-41-55(39-100)83-63-27-51(14-17-61(63)72(129)37-66(83)127)28-82(133)126-40-54(38-99)84-64-30-52(15-18-62(64)71(128)36-65(84)126)89(134)103-23-24-145-26-25-144-11/h14-19,27,29-37,42-49,54-55,128-129H,12-13,20-26,28,38-41,50H2,1-11H3,(H,101,139)(H,102,135)(H,103,134)(H,104,131)(H,105,130)(H,106,137)(H,107,136)(H,108,138)(H,109,132)(H,114,141)(H,115,140)(H,116,142)
InChIKeyGUWXVPSWZOXYLU-UHFFFAOYSA-N
XLogP9.04
TPSA556.12 Ų
H-Bond Donors14
H-Bond Acceptors32
Rotatable Bonds38
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002216.88
LogP ≤ 59.04
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-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 3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide?
The IUPAC name of 3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide (CID 89202684) is 3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide.
What is the SMILES notation for 3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide?
The canonical SMILES for 3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide is COCCOCCNC(=O)c1ccc2c(O)cc3c(c2c1)C(CI)CN3C(=O)Cc1ccc2c(O)cc3c(c2c1)C(CI)CN3C(=O)c1cc2cc(NC(=O)CCNC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCNC(=O)c7nc(NC(=O)c8nc(NC(=O)c9nc(NC(=O)c%10nc(NC(=O)CN(C)C)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)ccc2o1.
What is the InChIKey of 3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide?
The InChIKey is GUWXVPSWZOXYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H103I2N27O19/c1-117(2)50-81(132)109-75-46-123(8)86(110-75)95(140)115-77-48-125(10)88(112-77)97(142)116-78-49-124(9)87(113-78)96(141)114-76-47-122(7)85(111-76)94(139)101-21-12-13-79(130)105-57-32-68(119(4)42-57)91(136)107-59-34-70(121(6)44-59)93(138)108-60-35-69(120(5)45-60)92(137)106-58-33-67(118(3)43-58)90(135)102-22-20-80(131)104-56-16-19-73-53(29-56)31-74(146-73)98(143)127-41-55(39-100)83-63-27-51(14-17-61(63)72(129)37-66(83)127)28-82(133)126-40-54(38-99)84-64-30-52(15-18-62(64)71(128)36-65(84)126)89(134)103-23-24-145-26-25-144-11/h14-19,27,29-37,42-49,54-55,128-129H,12-13,20-26,28,38-41,50H2,1-11H3,(H,101,139)(H,102,135)(H,103,134)(H,104,131)(H,105,130)(H,106,137)(H,107,136)(H,108,138)(H,109,132)(H,114,141)(H,115,140)(H,116,142).
What are the key properties of 3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide?
3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide has a molecular weight of 2216.88 g/mol, XLogP of 9.04, 38 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide is sourced from PubChem (CID 89202684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).