N-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide

C136H176N46O27 — CID 177416721

IUPACN-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
SMILESCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6CCCNC(=O)CCC(=O)NCCOCCOCCOCCNC(=O)CCC(=O)NCCCn6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cc6C(=O)Nc6cc(C(=O)NCCCC(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)Nc%10cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c%10)n(C)c9)n(C)c8)n(C)c7)n(C)c6)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C136H176N46O27/c1-165(2)45-21-35-139-113(187)31-39-147-123(193)97-59-85(71-171(97)9)151-127(197)101-65-91(77-175(101)13)155-129(199)103-63-89(75-177(103)15)153-125(195)99-57-83(69-173(99)11)149-115(189)25-19-33-145-121(191)95-61-87(73-169(95)7)157-131(201)105-67-93(159-135(205)119-161-107(81-179(119)17)163-133(203)117-143-41-49-167(117)5)79-181(105)47-23-37-137-109(183)27-29-111(185)141-43-51-207-53-55-209-56-54-208-52-44-142-112(186)30-28-110(184)138-38-24-48-182-80-94(160-136(206)120-162-108(82-180(120)18)164-134(204)118-144-42-50-168(118)6)68-106(182)132(202)158-88-62-96(170(8)74-88)122(192)146-34-20-26-116(190)150-84-58-100(174(12)70-84)126(196)154-90-64-104(178(16)76-90)130(200)156-92-66-102(176(14)78-92)128(198)152-86-60-98(172(10)72-86)124(194)148-40-32-114(188)140-36-22-46-166(3)4/h41-42,49-50,57-82H,19-40,43-48,51-56H2,1-18H3,(H,137,183)(H,138,184)(H,139,187)(H,140,188)(H,141,185)(H,142,186)(H,145,191)(H,146,192)(H,147,193)(H,148,194)(H,149,189)(H,150,190)(H,151,197)(H,152,198)(H,153,195)(H,154,196)(H,155,199)(H,156,200)(H,157,201)(H,158,202)(H,159,205)(H,160,206)(H,163,203)(H,164,204)
InChIKeyIQRWMHOYFCBPQZ-UHFFFAOYSA-N
MW2887.20 g/mol
LogP4.86
Rot. Bonds78

About N-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide

N-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide (PubChem CID 177416721) has the molecular formula C136H176N46O27 and a molecular weight of 2887.20 g/mol. Its IUPAC name is N-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide.

Molecular Properties

Compound NameN-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
PubChem CID177416721
Molecular FormulaC136H176N46O27
Molecular Weight2887.20 g/mol
Exact Mass2885.38
IUPAC NameN-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
SMILESCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6CCCNC(=O)CCC(=O)NCCOCCOCCOCCNC(=O)CCC(=O)NCCCn6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cc6C(=O)Nc6cc(C(=O)NCCCC(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)Nc%10cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c%10)n(C)c9)n(C)c8)n(C)c7)n(C)c6)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C136H176N46O27/c1-165(2)45-21-35-139-113(187)31-39-147-123(193)97-59-85(71-171(97)9)151-127(197)101-65-91(77-175(101)13)155-129(199)103-63-89(75-177(103)15)153-125(195)99-57-83(69-173(99)11)149-115(189)25-19-33-145-121(191)95-61-87(73-169(95)7)157-131(201)105-67-93(159-135(205)119-161-107(81-179(119)17)163-133(203)117-143-41-49-167(117)5)79-181(105)47-23-37-137-109(183)27-29-111(185)141-43-51-207-53-55-209-56-54-208-52-44-142-112(186)30-28-110(184)138-38-24-48-182-80-94(160-136(206)120-162-108(82-180(120)18)164-134(204)118-144-42-50-168(118)6)68-106(182)132(202)158-88-62-96(170(8)74-88)122(192)146-34-20-26-116(190)150-84-58-100(174(12)70-84)126(196)154-90-64-104(178(16)76-90)130(200)156-92-66-102(176(14)78-92)128(198)152-86-60-98(172(10)72-86)124(194)148-40-32-114(188)140-36-22-46-166(3)4/h41-42,49-50,57-82H,19-40,43-48,51-56H2,1-18H3,(H,137,183)(H,138,184)(H,139,187)(H,140,188)(H,141,185)(H,142,186)(H,145,191)(H,146,192)(H,147,193)(H,148,194)(H,149,189)(H,150,190)(H,151,197)(H,152,198)(H,153,195)(H,154,196)(H,155,199)(H,156,200)(H,157,201)(H,158,202)(H,159,205)(H,160,206)(H,163,203)(H,164,204)
InChIKeyIQRWMHOYFCBPQZ-UHFFFAOYSA-N
XLogP4.86
TPSA863.01 Ų
H-Bond Donors24
H-Bond Acceptors49
Rotatable Bonds78
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002887.20
LogP ≤ 54.86
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

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

Analyze N-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide with MolForge

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Related Compounds

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-[3-[[5-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
CID 170691571
N-[3-[[5-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
CID 170691548
N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
CID 101224212
[(2S)-1-[[2-[[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-methylimidazol-4-yl]amino]-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]azanium
CID 101455638
N-[3-[[5-[[2-[[3-(ethylamino)-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
CID 170622994
CID 11434786
CID 11434786
N-[5-[[(3R)-3-amino-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
CID 45268555
4-[[(3R)-3-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 45273737
N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
CID 45272781
N-[3-[[5-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
CID 170622965
N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
CID 15602792

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
The IUPAC name of N-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide (CID 177416721) is N-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide.
What is the SMILES notation for N-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
The canonical SMILES for N-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide is CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6CCCNC(=O)CCC(=O)NCCOCCOCCOCCNC(=O)CCC(=O)NCCCn6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cc6C(=O)Nc6cc(C(=O)NCCCC(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)Nc%10cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c%10)n(C)c9)n(C)c8)n(C)c7)n(C)c6)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of N-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
The InChIKey is IQRWMHOYFCBPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H176N46O27/c1-165(2)45-21-35-139-113(187)31-39-147-123(193)97-59-85(71-171(97)9)151-127(197)101-65-91(77-175(101)13)155-129(199)103-63-89(75-177(103)15)153-125(195)99-57-83(69-173(99)11)149-115(189)25-19-33-145-121(191)95-61-87(73-169(95)7)157-131(201)105-67-93(159-135(205)119-161-107(81-179(119)17)163-133(203)117-143-41-49-167(117)5)79-181(105)47-23-37-137-109(183)27-29-111(185)141-43-51-207-53-55-209-56-54-208-52-44-142-112(186)30-28-110(184)138-38-24-48-182-80-94(160-136(206)120-162-108(82-180(120)18)164-134(204)118-144-42-50-168(118)6)68-106(182)132(202)158-88-62-96(170(8)74-88)122(192)146-34-20-26-116(190)150-84-58-100(174(12)70-84)126(196)154-90-64-104(178(16)76-90)130(200)156-92-66-102(176(14)78-92)128(198)152-86-60-98(172(10)72-86)124(194)148-40-32-114(188)140-36-22-46-166(3)4/h41-42,49-50,57-82H,19-40,43-48,51-56H2,1-18H3,(H,137,183)(H,138,184)(H,139,187)(H,140,188)(H,141,185)(H,142,186)(H,145,191)(H,146,192)(H,147,193)(H,148,194)(H,149,189)(H,150,190)(H,151,197)(H,152,198)(H,153,195)(H,154,196)(H,155,199)(H,156,200)(H,157,201)(H,158,202)(H,159,205)(H,160,206)(H,163,203)(H,164,204).
What are the key properties of N-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
N-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide has a molecular weight of 2887.20 g/mol, XLogP of 4.86, 78 rotatable bonds, 24 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propyl]-N'-[2-[2-[2-[2-[[4-[3-[2-[[5-[[4-[[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]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide is sourced from PubChem (CID 177416721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).