(2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)

C204H313FLu4N32O52S4- — CID 162291960

IUPAC(2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(CC(=S)CCCCCNC(=O)[C@H](CCC(=O)O)CC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(CC)CC1.CCN1CCN(CC(=O)O)CCN(CC)[C@H](Cc2ccc(NC(=S)NCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)CN(CC)CC1.CCN1CCN(CC)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCCCCC(=O)C[C@@H](Cc3ccc4ccccc4c3)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(CC)CC1.O=C=O.O=C=O.O=C=O.[CH2-]CN1CCN(C[CH-]OO)CCN(C[CH-]OO)C(Cc2ccc(CC(=S)CCCCCCC(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(C[CH2-])CC1.[Lu+3].[Lu].[Lu].[Lu]
InChIInChI=1S/C58H87FN8O14S.C55H83N9O9S.C46H73N7O13S.C42H70N8O10S.3CO2.4Lu/c1-3-64-28-30-65(4-2)42-48(67(35-37-81-79)33-32-66(31-29-64)34-36-80-78)38-43-16-18-44(19-17-43)39-49(82)12-7-5-6-8-14-53(69)62-51(40-45-20-23-47(59)24-21-45)52(68)41-46(22-25-55(72)73)56(74)60-26-10-9-13-50(57(75)76)63-58(77)61-27-11-15-54(70)71;1-4-61-29-30-62(5-2)33-34-64(40-51(68)69)47(39-63(6-3)32-31-61)37-41-21-24-46(25-22-41)59-55(74)58-27-12-7-8-17-48(65)38-45(36-42-20-23-43-15-9-10-16-44(43)35-42)52(70)56-26-13-11-18-49(53(71)72)60-54(73)57-28-14-19-50(66)67;1-3-50-21-23-51(4-2)30-36(53(32-43(61)62)26-25-52(24-22-50)31-42(59)60)27-33-11-13-34(14-12-33)28-38(67)9-6-5-7-19-47-44(63)35(15-18-41(57)58)29-37(54)16-17-39(45(64)65)49-46(66)48-20-8-10-40(55)56;1-4-47-22-24-48(5-2)29-33(50(6-3)27-26-49(25-23-47)30-38(54)55)28-31-13-15-32(16-14-31)44-42(61)43-21-11-9-7-8-10-12-34(51)17-18-35(39(56)57)45-41(60)46-36(40(58)59)19-20-37(52)53;3*2-1-3;;;;/h16-21,23-24,36-37,46,48,50-51,78-79H,1-15,22,25-35,38-42H2,(H,60,74)(H,62,69)(H,70,71)(H,72,73)(H,75,76)(H2,61,63,77);9-10,15-16,20-25,35,45,47,49H,4-8,11-14,17-19,26-34,36-40H2,1-3H3,(H,56,70)(H,66,67)(H,68,69)(H,71,72)(H2,57,60,73)(H2,58,59,74);11-14,35-36,39H,3-10,15-32H2,1-2H3,(H,47,63)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H2,48,49,66);13-16,33,35-36H,4-12,17-30H2,1-3H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,43,44,61)(H2,45,46,60);;;;;;;/q-4;;;;;;;;;;+3/t46-,48?,50+,51+;45-,47?,49+;35-,36?,39+;33-,35+,36+;;;;;;;/m1111......./s1
InChIKeyUXAPHKNQVCIRGK-JKQJFPJYSA-N
MW4893.05 g/mol
LogP14.65
Rot. Bonds127

About (2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)

(2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+) (PubChem CID 162291960) has the molecular formula C204H313FLu4N32O52S4- and a molecular weight of 4893.05 g/mol. Its IUPAC name is (2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+).

Molecular Properties

Compound Name(2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)
PubChem CID162291960
Molecular FormulaC204H313FLu4N32O52S4-
Molecular Weight4893.05 g/mol
Exact Mass4889.93
IUPAC Name(2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(CC(=S)CCCCCNC(=O)[C@H](CCC(=O)O)CC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(CC)CC1.CCN1CCN(CC(=O)O)CCN(CC)[C@H](Cc2ccc(NC(=S)NCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)CN(CC)CC1.CCN1CCN(CC)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCCCCC(=O)C[C@@H](Cc3ccc4ccccc4c3)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(CC)CC1.O=C=O.O=C=O.O=C=O.[CH2-]CN1CCN(C[CH-]OO)CCN(C[CH-]OO)C(Cc2ccc(CC(=S)CCCCCCC(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(C[CH2-])CC1.[Lu+3].[Lu].[Lu].[Lu]
InChIInChI=1S/C58H87FN8O14S.C55H83N9O9S.C46H73N7O13S.C42H70N8O10S.3CO2.4Lu/c1-3-64-28-30-65(4-2)42-48(67(35-37-81-79)33-32-66(31-29-64)34-36-80-78)38-43-16-18-44(19-17-43)39-49(82)12-7-5-6-8-14-53(69)62-51(40-45-20-23-47(59)24-21-45)52(68)41-46(22-25-55(72)73)56(74)60-26-10-9-13-50(57(75)76)63-58(77)61-27-11-15-54(70)71;1-4-61-29-30-62(5-2)33-34-64(40-51(68)69)47(39-63(6-3)32-31-61)37-41-21-24-46(25-22-41)59-55(74)58-27-12-7-8-17-48(65)38-45(36-42-20-23-43-15-9-10-16-44(43)35-42)52(70)56-26-13-11-18-49(53(71)72)60-54(73)57-28-14-19-50(66)67;1-3-50-21-23-51(4-2)30-36(53(32-43(61)62)26-25-52(24-22-50)31-42(59)60)27-33-11-13-34(14-12-33)28-38(67)9-6-5-7-19-47-44(63)35(15-18-41(57)58)29-37(54)16-17-39(45(64)65)49-46(66)48-20-8-10-40(55)56;1-4-47-22-24-48(5-2)29-33(50(6-3)27-26-49(25-23-47)30-38(54)55)28-31-13-15-32(16-14-31)44-42(61)43-21-11-9-7-8-10-12-34(51)17-18-35(39(56)57)45-41(60)46-36(40(58)59)19-20-37(52)53;3*2-1-3;;;;/h16-21,23-24,36-37,46,48,50-51,78-79H,1-15,22,25-35,38-42H2,(H,60,74)(H,62,69)(H,70,71)(H,72,73)(H,75,76)(H2,61,63,77);9-10,15-16,20-25,35,45,47,49H,4-8,11-14,17-19,26-34,36-40H2,1-3H3,(H,56,70)(H,66,67)(H,68,69)(H,71,72)(H2,57,60,73)(H2,58,59,74);11-14,35-36,39H,3-10,15-32H2,1-2H3,(H,47,63)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H2,48,49,66);13-16,33,35-36H,4-12,17-30H2,1-3H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,43,44,61)(H2,45,46,60);;;;;;;/q-4;;;;;;;;;;+3/t46-,48?,50+,51+;45-,47?,49+;35-,36?,39+;33-,35+,36+;;;;;;;/m1111......./s1
InChIKeyUXAPHKNQVCIRGK-JKQJFPJYSA-N
XLogP14.65
TPSA1170.00 Ų
H-Bond Donors33
H-Bond Acceptors57
Rotatable Bonds127
Heavy Atoms297
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004893.05
LogP ≤ 514.65
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1057

Analyze (2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)?
The IUPAC name of (2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+) (CID 162291960) is (2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+).
What is the SMILES notation for (2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)?
The canonical SMILES for (2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+) is CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(CC(=S)CCCCCNC(=O)[C@H](CCC(=O)O)CC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(CC)CC1.CCN1CCN(CC(=O)O)CCN(CC)[C@H](Cc2ccc(NC(=S)NCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)CN(CC)CC1.CCN1CCN(CC)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCCCCC(=O)C[C@@H](Cc3ccc4ccccc4c3)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(CC)CC1.O=C=O.O=C=O.O=C=O.[CH2-]CN1CCN(C[CH-]OO)CCN(C[CH-]OO)C(Cc2ccc(CC(=S)CCCCCCC(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(C[CH2-])CC1.[Lu+3].[Lu].[Lu].[Lu].
What is the InChIKey of (2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)?
The InChIKey is UXAPHKNQVCIRGK-JKQJFPJYSA-N. The full InChI is InChI=1S/C58H87FN8O14S.C55H83N9O9S.C46H73N7O13S.C42H70N8O10S.3CO2.4Lu/c1-3-64-28-30-65(4-2)42-48(67(35-37-81-79)33-32-66(31-29-64)34-36-80-78)38-43-16-18-44(19-17-43)39-49(82)12-7-5-6-8-14-53(69)62-51(40-45-20-23-47(59)24-21-45)52(68)41-46(22-25-55(72)73)56(74)60-26-10-9-13-50(57(75)76)63-58(77)61-27-11-15-54(70)71;1-4-61-29-30-62(5-2)33-34-64(40-51(68)69)47(39-63(6-3)32-31-61)37-41-21-24-46(25-22-41)59-55(74)58-27-12-7-8-17-48(65)38-45(36-42-20-23-43-15-9-10-16-44(43)35-42)52(70)56-26-13-11-18-49(53(71)72)60-54(73)57-28-14-19-50(66)67;1-3-50-21-23-51(4-2)30-36(53(32-43(61)62)26-25-52(24-22-50)31-42(59)60)27-33-11-13-34(14-12-33)28-38(67)9-6-5-7-19-47-44(63)35(15-18-41(57)58)29-37(54)16-17-39(45(64)65)49-46(66)48-20-8-10-40(55)56;1-4-47-22-24-48(5-2)29-33(50(6-3)27-26-49(25-23-47)30-38(54)55)28-31-13-15-32(16-14-31)44-42(61)43-21-11-9-7-8-10-12-34(51)17-18-35(39(56)57)45-41(60)46-36(40(58)59)19-20-37(52)53;3*2-1-3;;;;/h16-21,23-24,36-37,46,48,50-51,78-79H,1-15,22,25-35,38-42H2,(H,60,74)(H,62,69)(H,70,71)(H,72,73)(H,75,76)(H2,61,63,77);9-10,15-16,20-25,35,45,47,49H,4-8,11-14,17-19,26-34,36-40H2,1-3H3,(H,56,70)(H,66,67)(H,68,69)(H,71,72)(H2,57,60,73)(H2,58,59,74);11-14,35-36,39H,3-10,15-32H2,1-2H3,(H,47,63)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H2,48,49,66);13-16,33,35-36H,4-12,17-30H2,1-3H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,43,44,61)(H2,45,46,60);;;;;;;/q-4;;;;;;;;;;+3/t46-,48?,50+,51+;45-,47?,49+;35-,36?,39+;33-,35+,36+;;;;;;;/m1111......./s1.
What are the key properties of (2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)?
(2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+) has a molecular weight of 4893.05 g/mol, XLogP of 14.65, 127 rotatable bonds, 33 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-7-[[7-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-6-sulfanylideneheptyl]carbamoyl]-2-(3-carboxypropylcarbamoylamino)-5-oxodecanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-(carboxymethyl)-1,4,7-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid;(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[4,7-di(ethyl)-1,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+) is sourced from PubChem (CID 162291960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).