(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

C301H343Cl5N36O55 — CID 161027968

IUPAC(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
SMILESCC(C)C[C@H](CC(=O)[C@@H]1CCCN1C(=O)CCCN1C(=O)C=CC1=O)C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CC(C)C[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CC(C)[C@H](CCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc54)cc3c2)cc1.CC(C)[C@H](NC(=O)[C@H](C)CCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CC(C)[C@H](NCCCC(=O)CCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)cc3c2)cc1
InChIInChI=1S/C72H87ClN8O12.C61H70ClN7O10.C59H66ClN7O15.C56H62ClN7O9.C53H58ClN7O9/c1-43(2)30-50(36-53(82)41-74-69(89)51(31-44(3)4)38-63(85)59-14-10-24-79(59)65(86)15-11-25-80-66(87)22-23-67(80)88)70(90)76-57(32-45(5)6)62(84)34-46-16-19-48(20-17-46)61(83)35-47-18-21-56-49(33-47)37-58(75-56)71(91)81-42-52(40-73)68-55-13-9-8-12-54(55)64(39-60(68)81)93-72(92)78-28-26-77(7)27-29-78;1-36(2)26-47(64-55(73)12-9-21-68-56(74)19-20-57(68)75)52(71)28-38(5)59(76)65-48(27-37(3)4)53(72)30-39-13-16-41(17-14-39)51(70)31-40-15-18-46-42(29-40)32-49(63-46)60(77)69-35-43(34-62)58-45-11-8-7-10-44(45)54(33-50(58)69)79-61(78)67-24-22-66(6)23-25-67;1-31(2)37(10-5-21-62-47(70)12-7-23-66-48(71)19-20-49(66)72)55(76)65-41(11-6-22-63-59(61)80)45(69)25-32-13-16-34(17-14-32)44(68)26-33-15-18-40-35(24-33)27-42(64-40)56(77)67-30-36(29-60)50-39-9-4-3-8-38(39)46(28-43(50)67)81-58-53(75)51(73)52(74)54(82-58)57(78)79;1-34(2)53(60-54(70)35(3)9-7-21-58-49(67)12-8-22-63-50(68)19-20-51(63)69)47(66)28-36-13-16-38(17-14-36)46(65)29-37-15-18-43-39(27-37)30-44(59-43)55(71)64-33-40(32-57)52-42-11-6-5-10-41(42)48(31-45(52)64)73-56(72)62-25-23-61(4)24-26-62;1-31(2)50(56-21-6-9-38(62)10-7-23-60-47(66)19-20-48(60)67)46(65)27-34(8-5-22-57-53(55)70)51(68)58-37-16-14-33(15-17-37)44(63)25-32-13-18-41-35(24-32)26-42(59-41)52(69)61-30-36(29-54)49-40-12-4-3-11-39(40)45(64)28-43(49)61/h8-9,12-13,16-23,33,37,39,43-45,50-52,57,59,75H,10-11,14-15,24-32,34-36,38,40-42H2,1-7H3,(H,74,89)(H,76,90);7-8,10-11,13-20,29,32-33,36-38,43,47-48,63H,9,12,21-28,30-31,34-35H2,1-6H3,(H,64,73)(H,65,76);3-4,8-9,13-20,24,27-28,31,36-37,41,51-54,58,64,73-75H,5-7,10-12,21-23,25-26,29-30H2,1-2H3,(H,62,70)(H,65,76)(H,78,79)(H3,61,63,80);5-6,10-11,13-20,27,30-31,34-35,40,53,59H,7-9,12,21-26,28-29,32-33H2,1-4H3,(H,58,67)(H,60,70);3-4,11-20,24,26,28,31,34,36,50,56,59,64H,5-10,21-23,25,27,29-30H2,1-2H3,(H,58,68)(H3,55,57,70)/t50-,51-,52-,57+,59+;38-,43-,47+,48+;36-,37+,41+,51+,52+,53-,54+,58+;35-,40-,53+;34-,36-,50+/m11111/s1
InChIKeyTZFWWKPIOJGEPJ-FBDJUPMNSA-N
MW5522.52 g/mol
LogP35.07
Rot. Bonds122

About (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

(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 (PubChem CID 161027968) has the molecular formula C301H343Cl5N36O55 and a molecular weight of 5522.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161027968
Molecular FormulaC301H343Cl5N36O55
Molecular Weight5522.52 g/mol
Exact Mass5516.36
IUPAC Name(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
SMILESCC(C)C[C@H](CC(=O)[C@@H]1CCCN1C(=O)CCCN1C(=O)C=CC1=O)C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CC(C)C[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CC(C)[C@H](CCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc54)cc3c2)cc1.CC(C)[C@H](NC(=O)[C@H](C)CCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CC(C)[C@H](NCCCC(=O)CCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)cc3c2)cc1
InChIInChI=1S/C72H87ClN8O12.C61H70ClN7O10.C59H66ClN7O15.C56H62ClN7O9.C53H58ClN7O9/c1-43(2)30-50(36-53(82)41-74-69(89)51(31-44(3)4)38-63(85)59-14-10-24-79(59)65(86)15-11-25-80-66(87)22-23-67(80)88)70(90)76-57(32-45(5)6)62(84)34-46-16-19-48(20-17-46)61(83)35-47-18-21-56-49(33-47)37-58(75-56)71(91)81-42-52(40-73)68-55-13-9-8-12-54(55)64(39-60(68)81)93-72(92)78-28-26-77(7)27-29-78;1-36(2)26-47(64-55(73)12-9-21-68-56(74)19-20-57(68)75)52(71)28-38(5)59(76)65-48(27-37(3)4)53(72)30-39-13-16-41(17-14-39)51(70)31-40-15-18-46-42(29-40)32-49(63-46)60(77)69-35-43(34-62)58-45-11-8-7-10-44(45)54(33-50(58)69)79-61(78)67-24-22-66(6)23-25-67;1-31(2)37(10-5-21-62-47(70)12-7-23-66-48(71)19-20-49(66)72)55(76)65-41(11-6-22-63-59(61)80)45(69)25-32-13-16-34(17-14-32)44(68)26-33-15-18-40-35(24-33)27-42(64-40)56(77)67-30-36(29-60)50-39-9-4-3-8-38(39)46(28-43(50)67)81-58-53(75)51(73)52(74)54(82-58)57(78)79;1-34(2)53(60-54(70)35(3)9-7-21-58-49(67)12-8-22-63-50(68)19-20-51(63)69)47(66)28-36-13-16-38(17-14-36)46(65)29-37-15-18-43-39(27-37)30-44(59-43)55(71)64-33-40(32-57)52-42-11-6-5-10-41(42)48(31-45(52)64)73-56(72)62-25-23-61(4)24-26-62;1-31(2)50(56-21-6-9-38(62)10-7-23-60-47(66)19-20-48(60)67)46(65)27-34(8-5-22-57-53(55)70)51(68)58-37-16-14-33(15-17-37)44(63)25-32-13-18-41-35(24-32)26-42(59-41)52(69)61-30-36(29-54)49-40-12-4-3-11-39(40)45(64)28-43(49)61/h8-9,12-13,16-23,33,37,39,43-45,50-52,57,59,75H,10-11,14-15,24-32,34-36,38,40-42H2,1-7H3,(H,74,89)(H,76,90);7-8,10-11,13-20,29,32-33,36-38,43,47-48,63H,9,12,21-28,30-31,34-35H2,1-6H3,(H,64,73)(H,65,76);3-4,8-9,13-20,24,27-28,31,36-37,41,51-54,58,64,73-75H,5-7,10-12,21-23,25-26,29-30H2,1-2H3,(H,62,70)(H,65,76)(H,78,79)(H3,61,63,80);5-6,10-11,13-20,27,30-31,34-35,40,53,59H,7-9,12,21-26,28-29,32-33H2,1-4H3,(H,58,67)(H,60,70);3-4,11-20,24,26,28,31,34,36,50,56,59,64H,5-10,21-23,25,27,29-30H2,1-2H3,(H,58,68)(H3,55,57,70)/t50-,51-,52-,57+,59+;38-,43-,47+,48+;36-,37+,41+,51+,52+,53-,54+,58+;35-,40-,53+;34-,36-,50+/m11111/s1
InChIKeyTZFWWKPIOJGEPJ-FBDJUPMNSA-N
XLogP35.07
TPSA1245.88 Ų
H-Bond Donors24
H-Bond Acceptors58
Rotatable Bonds122
Heavy Atoms397
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005522.52
LogP ≤ 535.07
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1058

Analyze (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 with MolForge

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Related Compounds

[(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
[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-[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
[(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
carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide
CID 123846264
[(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
[(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 89256813
(1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-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]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid
CID 89399592
[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-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 89034560
[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
6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118643122
[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-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] dihydrogen phosphate
CID 86342939

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](CC(=O)[C@@H]1CCCN1C(=O)CCCN1C(=O)C=CC1=O)C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CC(C)C[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CC(C)[C@H](CCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc54)cc3c2)cc1.CC(C)[C@H](NC(=O)[C@H](C)CCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CC(C)[C@H](NCCCC(=O)CCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)cc3c2)cc1.
What is the InChIKey of (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?
The InChIKey is TZFWWKPIOJGEPJ-FBDJUPMNSA-N. The full InChI is InChI=1S/C72H87ClN8O12.C61H70ClN7O10.C59H66ClN7O15.C56H62ClN7O9.C53H58ClN7O9/c1-43(2)30-50(36-53(82)41-74-69(89)51(31-44(3)4)38-63(85)59-14-10-24-79(59)65(86)15-11-25-80-66(87)22-23-67(80)88)70(90)76-57(32-45(5)6)62(84)34-46-16-19-48(20-17-46)61(83)35-47-18-21-56-49(33-47)37-58(75-56)71(91)81-42-52(40-73)68-55-13-9-8-12-54(55)64(39-60(68)81)93-72(92)78-28-26-77(7)27-29-78;1-36(2)26-47(64-55(73)12-9-21-68-56(74)19-20-57(68)75)52(71)28-38(5)59(76)65-48(27-37(3)4)53(72)30-39-13-16-41(17-14-39)51(70)31-40-15-18-46-42(29-40)32-49(63-46)60(77)69-35-43(34-62)58-45-11-8-7-10-44(45)54(33-50(58)69)79-61(78)67-24-22-66(6)23-25-67;1-31(2)37(10-5-21-62-47(70)12-7-23-66-48(71)19-20-49(66)72)55(76)65-41(11-6-22-63-59(61)80)45(69)25-32-13-16-34(17-14-32)44(68)26-33-15-18-40-35(24-33)27-42(64-40)56(77)67-30-36(29-60)50-39-9-4-3-8-38(39)46(28-43(50)67)81-58-53(75)51(73)52(74)54(82-58)57(78)79;1-34(2)53(60-54(70)35(3)9-7-21-58-49(67)12-8-22-63-50(68)19-20-51(63)69)47(66)28-36-13-16-38(17-14-36)46(65)29-37-15-18-43-39(27-37)30-44(59-43)55(71)64-33-40(32-57)52-42-11-6-5-10-41(42)48(31-45(52)64)73-56(72)62-25-23-61(4)24-26-62;1-31(2)50(56-21-6-9-38(62)10-7-23-60-47(66)19-20-48(60)67)46(65)27-34(8-5-22-57-53(55)70)51(68)58-37-16-14-33(15-17-37)44(63)25-32-13-18-41-35(24-32)26-42(59-41)52(69)61-30-36(29-54)49-40-12-4-3-11-39(40)45(64)28-43(49)61/h8-9,12-13,16-23,33,37,39,43-45,50-52,57,59,75H,10-11,14-15,24-32,34-36,38,40-42H2,1-7H3,(H,74,89)(H,76,90);7-8,10-11,13-20,29,32-33,36-38,43,47-48,63H,9,12,21-28,30-31,34-35H2,1-6H3,(H,64,73)(H,65,76);3-4,8-9,13-20,24,27-28,31,36-37,41,51-54,58,64,73-75H,5-7,10-12,21-23,25-26,29-30H2,1-2H3,(H,62,70)(H,65,76)(H,78,79)(H3,61,63,80);5-6,10-11,13-20,27,30-31,34-35,40,53,59H,7-9,12,21-26,28-29,32-33H2,1-4H3,(H,58,67)(H,60,70);3-4,11-20,24,26,28,31,34,36,50,56,59,64H,5-10,21-23,25,27,29-30H2,1-2H3,(H,58,68)(H3,55,57,70)/t50-,51-,52-,57+,59+;38-,43-,47+,48+;36-,37+,41+,51+,52+,53-,54+,58+;35-,40-,53+;34-,36-,50+/m11111/s1.
What are the key properties of (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?
(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 has a molecular weight of 5522.52 g/mol, XLogP of 35.07, 122 rotatable bonds, 24 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161027968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).