[(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide

C197H239Br2ClN26O42 — CID 161376591

IUPAC[(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide
SMILESC/C(=N\CC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)c1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O.CC(C)[C@H](CCC(=O)NCCNC(=O)CCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc1ccc(C(=O)Cc2ccc3oc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CCCCN[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc32)cc1)C(C)C
InChIInChI=1S/C73H91ClN8O17.C57H64BrN7O12.C54H66BrN9O8.C13H18N2O5/c1-48(2)55(19-21-66(87)76-26-27-77-67(88)25-34-95-36-38-97-40-39-96-37-35-94-33-8-9-54(83)24-28-81-68(89)22-23-69(81)90)71(91)78-58(12-6-7-13-65(75)86)61(85)42-49-14-17-51(18-15-49)60(84)43-50-16-20-62-52(41-50)44-64(98-62)72(92)82-47-53(46-74)70-57-11-5-4-10-56(57)63(45-59(70)82)99-73(93)80-31-29-79(3)30-32-80;1-38(60-36-44(66)16-23-73-25-27-75-29-30-76-28-26-74-24-17-59-52(68)15-18-64-53(69)13-14-54(64)70)40-8-10-41(11-9-40)50(67)32-39-7-12-47-42(31-39)33-48(61-47)56(71)65-37-43(35-58)55-46-6-4-3-5-45(46)51(34-49(55)65)77-57(72)63-21-19-62(2)20-22-63;1-5-6-20-57-49(33(2)3)46(65)27-35(10-9-21-58-52(56)68)50(66)59-37-15-13-34(14-16-37)32-71-54(70)63-22-19-38-41-28-43(60-42(41)17-18-44(38)63)51(67)64-31-36(30-55)48-40-12-8-7-11-39(40)47(29-45(48)64)72-53(69)62-25-23-61(4)24-26-62;1-10(16)5-8-20-9-6-14-11(17)4-7-15-12(18)2-3-13(15)19/h4-5,10-11,14-18,20,22-23,41,44-45,48,53,55,58H,6-9,12-13,19,21,24-40,42-43,46-47H2,1-3H3,(H2,75,86)(H,76,87)(H,77,88)(H,78,91);3-14,31,33-34,43,61H,15-30,32,35-37H2,1-2H3,(H,59,68);7-8,11-18,28-29,33,35-36,49,57,60H,5-6,9-10,19-27,30-32H2,1-4H3,(H,59,66)(H3,56,58,68);2-3H,4-9H2,1H3,(H,14,17)/b;60-38+;;/t53-,55+,58+;43-;35-,36-,49+;/m111./s1
InChIKeyVRDUXJAFYIGZFP-CSCWRAITSA-N
MW3838.48 g/mol
LogP20.38
Rot. Bonds97

About [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide

[(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide (PubChem CID 161376591) has the molecular formula C197H239Br2ClN26O42 and a molecular weight of 3838.48 g/mol. Its IUPAC name is [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide.

Molecular Properties

Compound Name[(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide
PubChem CID161376591
Molecular FormulaC197H239Br2ClN26O42
Molecular Weight3838.48 g/mol
Exact Mass3833.54
IUPAC Name[(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide
SMILESC/C(=N\CC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)c1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O.CC(C)[C@H](CCC(=O)NCCNC(=O)CCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc1ccc(C(=O)Cc2ccc3oc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CCCCN[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc32)cc1)C(C)C
InChIInChI=1S/C73H91ClN8O17.C57H64BrN7O12.C54H66BrN9O8.C13H18N2O5/c1-48(2)55(19-21-66(87)76-26-27-77-67(88)25-34-95-36-38-97-40-39-96-37-35-94-33-8-9-54(83)24-28-81-68(89)22-23-69(81)90)71(91)78-58(12-6-7-13-65(75)86)61(85)42-49-14-17-51(18-15-49)60(84)43-50-16-20-62-52(41-50)44-64(98-62)72(92)82-47-53(46-74)70-57-11-5-4-10-56(57)63(45-59(70)82)99-73(93)80-31-29-79(3)30-32-80;1-38(60-36-44(66)16-23-73-25-27-75-29-30-76-28-26-74-24-17-59-52(68)15-18-64-53(69)13-14-54(64)70)40-8-10-41(11-9-40)50(67)32-39-7-12-47-42(31-39)33-48(61-47)56(71)65-37-43(35-58)55-46-6-4-3-5-45(46)51(34-49(55)65)77-57(72)63-21-19-62(2)20-22-63;1-5-6-20-57-49(33(2)3)46(65)27-35(10-9-21-58-52(56)68)50(66)59-37-15-13-34(14-16-37)32-71-54(70)63-22-19-38-41-28-43(60-42(41)17-18-44(38)63)51(67)64-31-36(30-55)48-40-12-8-7-11-39(40)47(29-45(48)64)72-53(69)62-25-23-61(4)24-26-62;1-10(16)5-8-20-9-6-14-11(17)4-7-15-12(18)2-3-13(15)19/h4-5,10-11,14-18,20,22-23,41,44-45,48,53,55,58H,6-9,12-13,19,21,24-40,42-43,46-47H2,1-3H3,(H2,75,86)(H,76,87)(H,77,88)(H,78,91);3-14,31,33-34,43,61H,15-30,32,35-37H2,1-2H3,(H,59,68);7-8,11-18,28-29,33,35-36,49,57,60H,5-6,9-10,19-27,30-32H2,1-4H3,(H,59,66)(H3,56,58,68);2-3H,4-9H2,1H3,(H,14,17)/b;60-38+;;/t53-,55+,58+;43-;35-,36-,49+;/m111./s1
InChIKeyVRDUXJAFYIGZFP-CSCWRAITSA-N
XLogP20.38
TPSA845.43 Ų
H-Bond Donors12
H-Bond Acceptors47
Rotatable Bonds97
Heavy Atoms268
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003838.48
LogP ≤ 520.38
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide with MolForge

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Related Compounds

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
CID 157366403
bis([(1S)-1-(bromomethyl)-3-[5-(2-oxopropyl)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate);[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-methylcarbamate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[4-[1-(4-methylphenyl)ethylideneamino]-3-oxobutoxy]ethyl]propanamide;(6S)-6-[[(2S)-5-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-2-propan-2-ylpentanoyl]amino]-8-(4-methylphenyl)-7-oxooctanamide;methane
CID 162143147
[(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 58114209
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(ethylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
CID 58069444
[(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 59366258
[(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 58480696
(2S,3S,4S,5R,6R)-6-[[(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-5-[[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptyl]amino]-6-methyl-4-oxoheptanamide;[(1S)-1-(chloromethyl)-3-[5-[2-[4-[(3S)-3-[[(2R,5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2,7-dimethyl-4-oxooctanoyl]amino]-5-methyl-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(chloromethyl)-3-[5-[2-[4-[(3S)-3-[[(2R)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-methylpentanoyl]amino]-4-methyl-2-oxopentyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(chloromethyl)-3-[5-[2-[4-[(3S)-3-[[(2R)-5-[[(2R)-2-[2-[(2S)-1-[4-(2,5-dioxopyrrol-1-yl)butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 161027968
[4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
CID 89399490
[3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 88896334
[(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 157459717
1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate
CID 147468860
[(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 158079107

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide?
The IUPAC name of [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide (CID 161376591) is [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide.
What is the SMILES notation for [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide?
The canonical SMILES for [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide is C/C(=N\CC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)c1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O.CC(C)[C@H](CCC(=O)NCCNC(=O)CCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc1ccc(C(=O)Cc2ccc3oc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CCCCN[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc32)cc1)C(C)C.
What is the InChIKey of [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide?
The InChIKey is VRDUXJAFYIGZFP-CSCWRAITSA-N. The full InChI is InChI=1S/C73H91ClN8O17.C57H64BrN7O12.C54H66BrN9O8.C13H18N2O5/c1-48(2)55(19-21-66(87)76-26-27-77-67(88)25-34-95-36-38-97-40-39-96-37-35-94-33-8-9-54(83)24-28-81-68(89)22-23-69(81)90)71(91)78-58(12-6-7-13-65(75)86)61(85)42-49-14-17-51(18-15-49)60(84)43-50-16-20-62-52(41-50)44-64(98-62)72(92)82-47-53(46-74)70-57-11-5-4-10-56(57)63(45-59(70)82)99-73(93)80-31-29-79(3)30-32-80;1-38(60-36-44(66)16-23-73-25-27-75-29-30-76-28-26-74-24-17-59-52(68)15-18-64-53(69)13-14-54(64)70)40-8-10-41(11-9-40)50(67)32-39-7-12-47-42(31-39)33-48(61-47)56(71)65-37-43(35-58)55-46-6-4-3-5-45(46)51(34-49(55)65)77-57(72)63-21-19-62(2)20-22-63;1-5-6-20-57-49(33(2)3)46(65)27-35(10-9-21-58-52(56)68)50(66)59-37-15-13-34(14-16-37)32-71-54(70)63-22-19-38-41-28-43(60-42(41)17-18-44(38)63)51(67)64-31-36(30-55)48-40-12-8-7-11-39(40)47(29-45(48)64)72-53(69)62-25-23-61(4)24-26-62;1-10(16)5-8-20-9-6-14-11(17)4-7-15-12(18)2-3-13(15)19/h4-5,10-11,14-18,20,22-23,41,44-45,48,53,55,58H,6-9,12-13,19,21,24-40,42-43,46-47H2,1-3H3,(H2,75,86)(H,76,87)(H,77,88)(H,78,91);3-14,31,33-34,43,61H,15-30,32,35-37H2,1-2H3,(H,59,68);7-8,11-18,28-29,33,35-36,49,57,60H,5-6,9-10,19-27,30-32H2,1-4H3,(H,59,66)(H3,56,58,68);2-3H,4-9H2,1H3,(H,14,17)/b;60-38+;;/t53-,55+,58+;43-;35-,36-,49+;/m111./s1.
What are the key properties of [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide?
[(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide has a molecular weight of 3838.48 g/mol, XLogP of 20.38, 97 rotatable bonds, 12 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide is sourced from PubChem (CID 161376591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).