2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid

C273H421N51O97 — CID 167648291

IUPAC2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
SMILESCC(=O)CCC(NC(=O)NC(CCCCNC(=O)CCCC(=O)NCCN(CCCC(=O)CCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CCNc1c(NCCCCCN(O)C(=O)CCC(=O)CCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)c(=O)c1=O)C(=O)O)C(=O)O.CC(=O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(CNc2c(NCCCCCN(O)C(=O)CCC(=O)CCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)c(=O)c2=O)cc1)C(=O)O)C(=O)O.CC(=O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)CCCNc2c(NCCCCCN(O)C(=O)CCC(=O)CCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)c(=O)c2=O)CC(=O)O)cc1)C(=O)O)C(=O)O.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCCC(=O)CCC(=O)N(O)CCCCCNc1c(NCCN(CCCC(=O)CCCC(=O)NCc2ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)CCNC(=O)CCCC(=O)NCc2ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)c(=O)c1=O
InChIInChI=1S/C87H130N16O30.C72H118N14O27.C63H96N12O23.C51H77N9O17/c1-57(104)101(131)50-14-4-9-43-88-71(110)38-40-73(112)103(133)51-13-3-2-6-19-63(106)35-39-72(111)102(132)52-15-5-10-44-90-76-77(79(118)78(76)117)91-48-54-100(49-18-21-62(105)20-16-24-69(108)94-55-58-27-31-60(32-28-58)80(119)92-45-11-7-22-64(82(121)122)96-86(129)98-66(84(125)126)36-41-74(113)114)53-47-89-68(107)25-17-26-70(109)95-56-59-29-33-61(34-30-59)81(120)93-46-12-8-23-65(83(123)124)97-87(130)99-67(85(127)128)37-42-75(115)116;1-48(87)28-30-54(69(105)106)81-71(109)79-52(67(101)102)23-9-13-38-74-57(92)26-18-27-58(93)76-40-46-83(42-19-22-50(89)21-17-25-56(91)73-37-12-8-24-53(68(103)104)80-72(110)82-55(70(107)108)31-35-62(97)98)47-41-78-64-63(65(99)66(64)100)77-39-11-6-16-45-85(112)60(95)33-29-51(90)20-7-3-4-14-44-86(113)61(96)34-32-59(94)75-36-10-5-15-43-84(111)49(2)88;1-42(76)19-25-49(62(93)94)70-63(95)69-48(61(91)92)18-8-11-31-67-60(90)44-20-22-45(23-21-44)68-51(81)39-72(41-55(86)87)37-36-71(40-54(84)85)38-47(79)17-15-32-66-57-56(58(88)59(57)89)65-30-10-6-14-35-74(97)52(82)27-24-46(78)16-7-3-4-12-34-75(98)53(83)28-26-50(80)64-29-9-5-13-33-73(96)43(2)77;1-34(61)17-23-40(50(72)73)57-51(74)56-39(49(70)71)16-8-11-29-54-48(69)37-20-18-36(19-21-37)33-55-45-44(46(67)47(45)68)53-28-10-6-14-32-59(76)42(65)25-22-38(63)15-7-3-4-12-31-60(77)43(66)26-24-41(64)52-27-9-5-13-30-58(75)35(2)62/h27-34,64-67,90-91,131-133H,2-26,35-56H2,1H3,(H,88,110)(H,89,107)(H,92,119)(H,93,120)(H,94,108)(H,95,109)(H,113,114)(H,115,116)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H2,96,98,129)(H2,97,99,130);52-55,77-78,111-113H,3-47H2,1-2H3,(H,73,91)(H,74,92)(H,75,94)(H,76,93)(H,97,98)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H2,79,81,109)(H2,80,82,110);20-23,48-49,65-66,96-98H,3-19,24-41H2,1-2H3,(H,64,80)(H,67,90)(H,68,81)(H,84,85)(H,86,87)(H,91,92)(H,93,94)(H2,69,70,95);18-21,39-40,53,55,75-77H,3-17,22-33H2,1-2H3,(H,52,64)(H,54,69)(H,70,71)(H,72,73)(H2,56,57,74)
InChIKeyQEUQZBMGVLTPDK-UHFFFAOYSA-N
MW5969.63 g/mol
LogP9.19
Rot. Bonds242

About 2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid

2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid (PubChem CID 167648291) has the molecular formula C273H421N51O97 and a molecular weight of 5969.63 g/mol. Its IUPAC name is 2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid.

Molecular Properties

Compound Name2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
PubChem CID167648291
Molecular FormulaC273H421N51O97
Molecular Weight5969.63 g/mol
Exact Mass5965.96
IUPAC Name2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
SMILESCC(=O)CCC(NC(=O)NC(CCCCNC(=O)CCCC(=O)NCCN(CCCC(=O)CCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CCNc1c(NCCCCCN(O)C(=O)CCC(=O)CCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)c(=O)c1=O)C(=O)O)C(=O)O.CC(=O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(CNc2c(NCCCCCN(O)C(=O)CCC(=O)CCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)c(=O)c2=O)cc1)C(=O)O)C(=O)O.CC(=O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)CCCNc2c(NCCCCCN(O)C(=O)CCC(=O)CCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)c(=O)c2=O)CC(=O)O)cc1)C(=O)O)C(=O)O.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCCC(=O)CCC(=O)N(O)CCCCCNc1c(NCCN(CCCC(=O)CCCC(=O)NCc2ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)CCNC(=O)CCCC(=O)NCc2ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)c(=O)c1=O
InChIInChI=1S/C87H130N16O30.C72H118N14O27.C63H96N12O23.C51H77N9O17/c1-57(104)101(131)50-14-4-9-43-88-71(110)38-40-73(112)103(133)51-13-3-2-6-19-63(106)35-39-72(111)102(132)52-15-5-10-44-90-76-77(79(118)78(76)117)91-48-54-100(49-18-21-62(105)20-16-24-69(108)94-55-58-27-31-60(32-28-58)80(119)92-45-11-7-22-64(82(121)122)96-86(129)98-66(84(125)126)36-41-74(113)114)53-47-89-68(107)25-17-26-70(109)95-56-59-29-33-61(34-30-59)81(120)93-46-12-8-23-65(83(123)124)97-87(130)99-67(85(127)128)37-42-75(115)116;1-48(87)28-30-54(69(105)106)81-71(109)79-52(67(101)102)23-9-13-38-74-57(92)26-18-27-58(93)76-40-46-83(42-19-22-50(89)21-17-25-56(91)73-37-12-8-24-53(68(103)104)80-72(110)82-55(70(107)108)31-35-62(97)98)47-41-78-64-63(65(99)66(64)100)77-39-11-6-16-45-85(112)60(95)33-29-51(90)20-7-3-4-14-44-86(113)61(96)34-32-59(94)75-36-10-5-15-43-84(111)49(2)88;1-42(76)19-25-49(62(93)94)70-63(95)69-48(61(91)92)18-8-11-31-67-60(90)44-20-22-45(23-21-44)68-51(81)39-72(41-55(86)87)37-36-71(40-54(84)85)38-47(79)17-15-32-66-57-56(58(88)59(57)89)65-30-10-6-14-35-74(97)52(82)27-24-46(78)16-7-3-4-12-34-75(98)53(83)28-26-50(80)64-29-9-5-13-33-73(96)43(2)77;1-34(61)17-23-40(50(72)73)57-51(74)56-39(49(70)71)16-8-11-29-54-48(69)37-20-18-36(19-21-37)33-55-45-44(46(67)47(45)68)53-28-10-6-14-32-59(76)42(65)25-22-38(63)15-7-3-4-12-31-60(77)43(66)26-24-41(64)52-27-9-5-13-30-58(75)35(2)62/h27-34,64-67,90-91,131-133H,2-26,35-56H2,1H3,(H,88,110)(H,89,107)(H,92,119)(H,93,120)(H,94,108)(H,95,109)(H,113,114)(H,115,116)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H2,96,98,129)(H2,97,99,130);52-55,77-78,111-113H,3-47H2,1-2H3,(H,73,91)(H,74,92)(H,75,94)(H,76,93)(H,97,98)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H2,79,81,109)(H2,80,82,110);20-23,48-49,65-66,96-98H,3-19,24-41H2,1-2H3,(H,64,80)(H,67,90)(H,68,81)(H,84,85)(H,86,87)(H,91,92)(H,93,94)(H2,69,70,95);18-21,39-40,53,55,75-77H,3-17,22-33H2,1-2H3,(H,52,64)(H,54,69)(H,70,71)(H,72,73)(H2,56,57,74)
InChIKeyQEUQZBMGVLTPDK-UHFFFAOYSA-N
XLogP9.19
TPSA2220.32 Ų
H-Bond Donors64
H-Bond Acceptors92
Rotatable Bonds242
Heavy Atoms421
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005969.63
LogP ≤ 59.19
H-Bond Donors ≤ 564
H-Bond Acceptors ≤ 1092

Analyze 2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 167586709
(2R)-2-[[(1R)-1-carboxy-5-[[4-[[5-[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]pentanoylamino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130470776
(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300751
(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 177267450
(2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 137444682
N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide
CID 163630856
(2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 161145182
2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 72661572
(2R)-2-[[(1R)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 130470525
(2S)-2-[[(1S)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 177267473
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid?
The IUPAC name of 2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid (CID 167648291) is 2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid.
What is the SMILES notation for 2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid?
The canonical SMILES for 2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid is CC(=O)CCC(NC(=O)NC(CCCCNC(=O)CCCC(=O)NCCN(CCCC(=O)CCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CCNc1c(NCCCCCN(O)C(=O)CCC(=O)CCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)c(=O)c1=O)C(=O)O)C(=O)O.CC(=O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(CNc2c(NCCCCCN(O)C(=O)CCC(=O)CCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)c(=O)c2=O)cc1)C(=O)O)C(=O)O.CC(=O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)CCCNc2c(NCCCCCN(O)C(=O)CCC(=O)CCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)c(=O)c2=O)CC(=O)O)cc1)C(=O)O)C(=O)O.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCCC(=O)CCC(=O)N(O)CCCCCNc1c(NCCN(CCCC(=O)CCCC(=O)NCc2ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)CCNC(=O)CCCC(=O)NCc2ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)c(=O)c1=O.
What is the InChIKey of 2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid?
The InChIKey is QEUQZBMGVLTPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H130N16O30.C72H118N14O27.C63H96N12O23.C51H77N9O17/c1-57(104)101(131)50-14-4-9-43-88-71(110)38-40-73(112)103(133)51-13-3-2-6-19-63(106)35-39-72(111)102(132)52-15-5-10-44-90-76-77(79(118)78(76)117)91-48-54-100(49-18-21-62(105)20-16-24-69(108)94-55-58-27-31-60(32-28-58)80(119)92-45-11-7-22-64(82(121)122)96-86(129)98-66(84(125)126)36-41-74(113)114)53-47-89-68(107)25-17-26-70(109)95-56-59-29-33-61(34-30-59)81(120)93-46-12-8-23-65(83(123)124)97-87(130)99-67(85(127)128)37-42-75(115)116;1-48(87)28-30-54(69(105)106)81-71(109)79-52(67(101)102)23-9-13-38-74-57(92)26-18-27-58(93)76-40-46-83(42-19-22-50(89)21-17-25-56(91)73-37-12-8-24-53(68(103)104)80-72(110)82-55(70(107)108)31-35-62(97)98)47-41-78-64-63(65(99)66(64)100)77-39-11-6-16-45-85(112)60(95)33-29-51(90)20-7-3-4-14-44-86(113)61(96)34-32-59(94)75-36-10-5-15-43-84(111)49(2)88;1-42(76)19-25-49(62(93)94)70-63(95)69-48(61(91)92)18-8-11-31-67-60(90)44-20-22-45(23-21-44)68-51(81)39-72(41-55(86)87)37-36-71(40-54(84)85)38-47(79)17-15-32-66-57-56(58(88)59(57)89)65-30-10-6-14-35-74(97)52(82)27-24-46(78)16-7-3-4-12-34-75(98)53(83)28-26-50(80)64-29-9-5-13-33-73(96)43(2)77;1-34(61)17-23-40(50(72)73)57-51(74)56-39(49(70)71)16-8-11-29-54-48(69)37-20-18-36(19-21-37)33-55-45-44(46(67)47(45)68)53-28-10-6-14-32-59(76)42(65)25-22-38(63)15-7-3-4-12-31-60(77)43(66)26-24-41(64)52-27-9-5-13-30-58(75)35(2)62/h27-34,64-67,90-91,131-133H,2-26,35-56H2,1H3,(H,88,110)(H,89,107)(H,92,119)(H,93,120)(H,94,108)(H,95,109)(H,113,114)(H,115,116)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H2,96,98,129)(H2,97,99,130);52-55,77-78,111-113H,3-47H2,1-2H3,(H,73,91)(H,74,92)(H,75,94)(H,76,93)(H,97,98)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H2,79,81,109)(H2,80,82,110);20-23,48-49,65-66,96-98H,3-19,24-41H2,1-2H3,(H,64,80)(H,67,90)(H,68,81)(H,84,85)(H,86,87)(H,91,92)(H,93,94)(H2,69,70,95);18-21,39-40,53,55,75-77H,3-17,22-33H2,1-2H3,(H,52,64)(H,54,69)(H,70,71)(H,72,73)(H2,56,57,74).
What are the key properties of 2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid?
2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid has a molecular weight of 5969.63 g/mol, XLogP of 9.19, 242 rotatable bonds, 64 hydrogen bond donors, and 92 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[8-[2-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl-[2-[[5-[[4-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxooctanoyl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;2-[[5-[[4-[[2-[2-[[5-[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxopentyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 167648291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).