4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

C304H372Cl8N76O44 — CID 161025159

IUPAC4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCCCC(=O)c1cc(CC(=O)c2cc(CC(=O)c3cc(CC(=O)c4cc(CC(=O)CCCNC(=O)c5nc(NC(=O)c6nc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)CCCc9ccc(N(CCCl)CCCl)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.CN(C)CCCCC(=O)c1nc(CC(=O)c2nc(CC(=O)c3cc(CC(=O)c4nc(CC(=O)CCCNC(=O)c5cc(NC(=O)c6nc(NC(=O)c7cc(NC(=O)c8cc(NC(=O)CCNC(=O)CCCc9ccc(N(CCCl)CCCl)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCCC(=O)c5nc(CC(=O)c6nc(CC(=O)c7cc(CC(=O)c8nc(CC(=O)CCCC(=O)CCCc9ccc(N(CCCl)CCCl)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.CN(C)CCCNC(=O)c1nc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCCC(=O)c5cc(CC(=O)c6cc(CC(=O)c7cc(CC(=O)c8cc(CC(=O)CCCC(=O)CCCc9ccc(N(CCCl)CCCl)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C77H94Cl2N18O11.2C76H93Cl2N19O11.C75H92Cl2N20O11/c1-88(2)29-15-28-80-75(106)71-84-69(48-94(71)8)87-77(108)73-85-68(47-96(73)10)86-74(105)62-40-54(45-93(62)7)81-76(107)72-83-67(46-95(72)9)82-70(104)21-12-11-20-63(100)58-34-51(42-89(58)3)37-65(102)60-36-53(44-91(60)5)39-66(103)61-35-52(43-92(61)6)38-64(101)59-33-50(41-90(59)4)32-57(99)19-14-18-56(98)17-13-16-49-22-24-55(25-23-49)97(30-26-78)31-27-79;1-88(2)29-15-28-79-73(105)60-36-53(43-90(60)4)85-76(108)72-86-67(47-96(72)10)87-75(107)62-37-52(42-92(62)6)84-74(106)61-35-51(41-91(61)5)80-68(104)21-12-11-20-63(100)69-82-55(46-93(69)7)39-66(103)71-83-54(45-95(71)9)38-64(101)59-32-49(40-89(59)3)33-65(102)70-81-50(44-94(70)8)34-58(99)19-14-18-57(98)17-13-16-48-22-24-56(25-23-48)97(30-26-77)31-27-78;1-88(2)28-12-11-17-61(99)56-33-50(41-89(56)3)36-63(101)58-35-52(43-91(58)5)38-64(102)59-34-51(42-92(59)6)37-62(100)57-32-49(40-90(57)4)31-55(98)16-14-26-80-74(106)70-84-67(47-94(70)8)87-76(108)72-85-66(46-96(72)10)86-73(105)60-39-53(44-93(60)7)81-75(107)71-83-65(45-95(71)9)82-69(104)23-27-79-68(103)18-13-15-48-19-21-54(22-20-48)97(29-24-77)30-25-78;1-88(2)28-12-11-17-61(99)68-82-54(45-93(68)7)38-64(102)70-83-53(44-95(70)9)37-62(100)57-31-48(39-89(57)3)32-63(101)69-81-49(43-94(69)8)33-56(98)16-14-26-79-72(105)58-35-52(42-90(58)4)85-75(108)71-86-65(46-96(71)10)87-74(107)60-36-51(41-92(60)6)84-73(106)59-34-50(40-91(59)5)80-67(104)23-27-78-66(103)18-13-15-47-19-21-55(22-20-47)97(29-24-76)30-25-77/h22-25,33-36,40-48H,11-21,26-32,37-39H2,1-10H3,(H,80,106)(H,81,107)(H,82,104)(H,86,105)(H,87,108);22-25,32,35-37,40-47H,11-21,26-31,33-34,38-39H2,1-10H3,(H,79,105)(H,80,104)(H,84,106)(H,85,108)(H,87,107);19-22,32-35,39-47H,11-18,23-31,36-38H2,1-10H3,(H,79,103)(H,80,106)(H,81,107)(H,82,104)(H,86,105)(H,87,108);19-22,31,34-36,39-46H,11-18,23-30,32-33,37-38H2,1-10H3,(H,78,103)(H,79,105)(H,80,104)(H,84,106)(H,85,108)(H,87,107)
InChIKeyTYWPPCMRHTZISR-UHFFFAOYSA-N
MW6078.43 g/mol
LogP31.66
Rot. Bonds166

About 4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 161025159) has the molecular formula C304H372Cl8N76O44 and a molecular weight of 6078.43 g/mol. Its IUPAC name is 4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID161025159
Molecular FormulaC304H372Cl8N76O44
Molecular Weight6078.43 g/mol
Exact Mass6070.67
IUPAC Name4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCCCC(=O)c1cc(CC(=O)c2cc(CC(=O)c3cc(CC(=O)c4cc(CC(=O)CCCNC(=O)c5nc(NC(=O)c6nc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)CCCc9ccc(N(CCCl)CCCl)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.CN(C)CCCCC(=O)c1nc(CC(=O)c2nc(CC(=O)c3cc(CC(=O)c4nc(CC(=O)CCCNC(=O)c5cc(NC(=O)c6nc(NC(=O)c7cc(NC(=O)c8cc(NC(=O)CCNC(=O)CCCc9ccc(N(CCCl)CCCl)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCCC(=O)c5nc(CC(=O)c6nc(CC(=O)c7cc(CC(=O)c8nc(CC(=O)CCCC(=O)CCCc9ccc(N(CCCl)CCCl)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.CN(C)CCCNC(=O)c1nc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCCC(=O)c5cc(CC(=O)c6cc(CC(=O)c7cc(CC(=O)c8cc(CC(=O)CCCC(=O)CCCc9ccc(N(CCCl)CCCl)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C77H94Cl2N18O11.2C76H93Cl2N19O11.C75H92Cl2N20O11/c1-88(2)29-15-28-80-75(106)71-84-69(48-94(71)8)87-77(108)73-85-68(47-96(73)10)86-74(105)62-40-54(45-93(62)7)81-76(107)72-83-67(46-95(72)9)82-70(104)21-12-11-20-63(100)58-34-51(42-89(58)3)37-65(102)60-36-53(44-91(60)5)39-66(103)61-35-52(43-92(61)6)38-64(101)59-33-50(41-90(59)4)32-57(99)19-14-18-56(98)17-13-16-49-22-24-55(25-23-49)97(30-26-78)31-27-79;1-88(2)29-15-28-79-73(105)60-36-53(43-90(60)4)85-76(108)72-86-67(47-96(72)10)87-75(107)62-37-52(42-92(62)6)84-74(106)61-35-51(41-91(61)5)80-68(104)21-12-11-20-63(100)69-82-55(46-93(69)7)39-66(103)71-83-54(45-95(71)9)38-64(101)59-32-49(40-89(59)3)33-65(102)70-81-50(44-94(70)8)34-58(99)19-14-18-57(98)17-13-16-48-22-24-56(25-23-48)97(30-26-77)31-27-78;1-88(2)28-12-11-17-61(99)56-33-50(41-89(56)3)36-63(101)58-35-52(43-91(58)5)38-64(102)59-34-51(42-92(59)6)37-62(100)57-32-49(40-90(57)4)31-55(98)16-14-26-80-74(106)70-84-67(47-94(70)8)87-76(108)72-85-66(46-96(72)10)86-73(105)60-39-53(44-93(60)7)81-75(107)71-83-65(45-95(71)9)82-69(104)23-27-79-68(103)18-13-15-48-19-21-54(22-20-48)97(29-24-77)30-25-78;1-88(2)28-12-11-17-61(99)68-82-54(45-93(68)7)38-64(102)70-83-53(44-95(70)9)37-62(100)57-31-48(39-89(57)3)32-63(101)69-81-49(43-94(69)8)33-56(98)16-14-26-79-72(105)58-35-52(42-90(58)4)85-75(108)71-86-65(46-96(71)10)87-74(107)60-36-51(41-92(60)6)84-73(106)59-34-50(40-91(59)5)80-67(104)23-27-78-66(103)18-13-15-47-19-21-55(22-20-47)97(29-24-76)30-25-77/h22-25,33-36,40-48H,11-21,26-32,37-39H2,1-10H3,(H,80,106)(H,81,107)(H,82,104)(H,86,105)(H,87,108);22-25,32,35-37,40-47H,11-21,26-31,33-34,38-39H2,1-10H3,(H,79,105)(H,80,104)(H,84,106)(H,85,108)(H,87,107);19-22,32-35,39-47H,11-18,23-31,36-38H2,1-10H3,(H,79,103)(H,80,106)(H,81,107)(H,82,104)(H,86,105)(H,87,108);19-22,31,34-36,39-46H,11-18,23-30,32-33,37-38H2,1-10H3,(H,78,103)(H,79,105)(H,80,104)(H,84,106)(H,85,108)(H,87,107)
InChIKeyTYWPPCMRHTZISR-UHFFFAOYSA-N
XLogP31.66
TPSA1379.88 Ų
H-Bond Donors22
H-Bond Acceptors98
Rotatable Bonds166
Heavy Atoms432
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006078.43
LogP ≤ 531.66
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1098

Analyze 4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide with MolForge

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Related Compounds

methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate
CID 58330268
N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide
CID 58330250
4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
CID 46886432
[9-[4-[2-[4-[6-[4-[2-[4-[2-[4-[5-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2,6-dioxohexyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-5,9-dioxononyl]-dimethylazanium;[9-[4-[2-[4-[6-[4-[2-[4-[2-[4-[5-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2,6-dioxohexyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-5,9-dioxononyl]-dimethylazanium;[9-[4-[2-[4-[6-[4-[2-[4-[2-[4-[5-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2,6-dioxohexyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-5,9-dioxononyl]-dimethylazanium
CID 159330843
N-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen
CID 158903480
4-[2-[4-[2-[4-[4-(cyclopentanecarbonylamino)butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide;N-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
CID 123372641
N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide
CID 46196426
N-[2-[[4-[[5-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
CID 177425627
N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
CID 136861612
4-acetamido-N-[5-[[2-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 159270327
4-acetamido-N-[5-[[5-[[3-[[2-[[5-[[5-[5-[2-[2-[6-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-acetamido-N-[2-[[2-[[3-[[2-[[5-[[5-[[5-[2-[2-[2-[2-[5-[6-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;carbanide;bis(yttrium(3+));dicyanide
CID 158588147
bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane
CID 158288257

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 161025159) is 4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is CN(C)CCCCC(=O)c1cc(CC(=O)c2cc(CC(=O)c3cc(CC(=O)c4cc(CC(=O)CCCNC(=O)c5nc(NC(=O)c6nc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)CCCc9ccc(N(CCCl)CCCl)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.CN(C)CCCCC(=O)c1nc(CC(=O)c2nc(CC(=O)c3cc(CC(=O)c4nc(CC(=O)CCCNC(=O)c5cc(NC(=O)c6nc(NC(=O)c7cc(NC(=O)c8cc(NC(=O)CCNC(=O)CCCc9ccc(N(CCCl)CCCl)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCCC(=O)c5nc(CC(=O)c6nc(CC(=O)c7cc(CC(=O)c8nc(CC(=O)CCCC(=O)CCCc9ccc(N(CCCl)CCCl)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.CN(C)CCCNC(=O)c1nc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCCC(=O)c5cc(CC(=O)c6cc(CC(=O)c7cc(CC(=O)c8cc(CC(=O)CCCC(=O)CCCc9ccc(N(CCCl)CCCl)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of 4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is TYWPPCMRHTZISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H94Cl2N18O11.2C76H93Cl2N19O11.C75H92Cl2N20O11/c1-88(2)29-15-28-80-75(106)71-84-69(48-94(71)8)87-77(108)73-85-68(47-96(73)10)86-74(105)62-40-54(45-93(62)7)81-76(107)72-83-67(46-95(72)9)82-70(104)21-12-11-20-63(100)58-34-51(42-89(58)3)37-65(102)60-36-53(44-91(60)5)39-66(103)61-35-52(43-92(61)6)38-64(101)59-33-50(41-90(59)4)32-57(99)19-14-18-56(98)17-13-16-49-22-24-55(25-23-49)97(30-26-78)31-27-79;1-88(2)29-15-28-79-73(105)60-36-53(43-90(60)4)85-76(108)72-86-67(47-96(72)10)87-75(107)62-37-52(42-92(62)6)84-74(106)61-35-51(41-91(61)5)80-68(104)21-12-11-20-63(100)69-82-55(46-93(69)7)39-66(103)71-83-54(45-95(71)9)38-64(101)59-32-49(40-89(59)3)33-65(102)70-81-50(44-94(70)8)34-58(99)19-14-18-57(98)17-13-16-48-22-24-56(25-23-48)97(30-26-77)31-27-78;1-88(2)28-12-11-17-61(99)56-33-50(41-89(56)3)36-63(101)58-35-52(43-91(58)5)38-64(102)59-34-51(42-92(59)6)37-62(100)57-32-49(40-90(57)4)31-55(98)16-14-26-80-74(106)70-84-67(47-94(70)8)87-76(108)72-85-66(46-96(72)10)86-73(105)60-39-53(44-93(60)7)81-75(107)71-83-65(45-95(71)9)82-69(104)23-27-79-68(103)18-13-15-48-19-21-54(22-20-48)97(29-24-77)30-25-78;1-88(2)28-12-11-17-61(99)68-82-54(45-93(68)7)38-64(102)70-83-53(44-95(70)9)37-62(100)57-31-48(39-89(57)3)32-63(101)69-81-49(43-94(69)8)33-56(98)16-14-26-79-72(105)58-35-52(42-90(58)4)85-75(108)71-86-65(46-96(71)10)87-74(107)60-36-51(41-92(60)6)84-73(106)59-34-50(40-91(59)5)80-67(104)23-27-78-66(103)18-13-15-47-19-21-55(22-20-47)97(29-24-76)30-25-77/h22-25,33-36,40-48H,11-21,26-32,37-39H2,1-10H3,(H,80,106)(H,81,107)(H,82,104)(H,86,105)(H,87,108);22-25,32,35-37,40-47H,11-21,26-31,33-34,38-39H2,1-10H3,(H,79,105)(H,80,104)(H,84,106)(H,85,108)(H,87,107);19-22,32-35,39-47H,11-18,23-31,36-38H2,1-10H3,(H,79,103)(H,80,106)(H,81,107)(H,82,104)(H,86,105)(H,87,108);19-22,31,34-36,39-46H,11-18,23-30,32-33,37-38H2,1-10H3,(H,78,103)(H,79,105)(H,80,104)(H,84,106)(H,85,108)(H,87,107).
What are the key properties of 4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 6078.43 g/mol, XLogP of 31.66, 166 rotatable bonds, 22 hydrogen bond donors, and 98 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-N-[5-[[2-[[2-[[5-[5-[2-[5-[2-[5-[2-[5-[5-(dimethylamino)pentanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[5-[2-[2-[5-[2-[2-[2-[2-[5-(dimethylamino)pentanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[4-[[4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-6-oxohexanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[[6-[4-[2-[4-[2-[4-[2-[4-[9-[4-[bis(2-chloroethyl)amino]phenyl]-2,6-dioxononyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-6-oxohexanoyl]amino]-N-[5-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 161025159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).