(2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+)

C206H318FLu4N32O54S4 — CID 162277704

IUPAC(2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+)
SMILESC=O.CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(CC(=S)CCCCCCCNC(=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(CO)CCN(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)C1.[Lu+3].[Lu].[Lu].[Lu]
InChIInChI=1S/C57H86FN8O15S.C55H83N9O9S.C48H77N7O13S.C42H70N8O10S.3CO2.CH2O.4Lu/c1-2-63-26-28-65(41-67)29-27-64(32-34-80-78)30-31-66(33-35-81-79)47(40-63)36-42-14-16-43(17-15-42)37-48(82)10-5-3-4-6-12-52(69)61-50(38-44-18-21-46(58)22-19-44)51(68)39-45(20-23-54(72)73)55(74)59-24-8-7-11-49(56(75)76)62-57(77)60-25-9-13-53(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;1-3-52-23-25-53(4-2)32-38(55(34-45(63)64)28-27-54(26-24-52)33-44(61)62)29-35-13-15-36(16-14-35)30-40(69)11-8-6-5-7-9-21-49-46(65)37(17-20-43(59)60)31-39(56)18-19-41(47(66)67)51-48(68)50-22-10-12-42(57)58;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;1-2;;;;/h14-19,21-22,34-35,45,47,49-50,67,78-79H,1-13,20,23-33,36-41H2,(H,59,74)(H,61,69)(H,70,71)(H,72,73)(H,75,76)(H2,60,62,77);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);13-16,37-38,41H,3-12,17-34H2,1-2H3,(H,49,65)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,66,67)(H2,50,51,68);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);;;;1H2;;;;/q-3;;;;;;;;;;;+3/t45-,47?,49+,50+;45-,47?,49+;37-,38?,41+;33-,35+,36+;;;;;;;;/m1111......../s1
InChIKeyWEDYPYAORRXIRJ-OXBZZLCPSA-N
MW4954.11 g/mol
LogP14.36
Rot. Bonds129

About (2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+)

(2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+) (PubChem CID 162277704) has the molecular formula C206H318FLu4N32O54S4 and a molecular weight of 4954.11 g/mol. Its IUPAC name is (2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+).

Molecular Properties

Compound Name(2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+)
PubChem CID162277704
Molecular FormulaC206H318FLu4N32O54S4
Molecular Weight4954.11 g/mol
Exact Mass4950.96
IUPAC Name(2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+)
SMILESC=O.CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(CC(=S)CCCCCCCNC(=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(CO)CCN(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)C1.[Lu+3].[Lu].[Lu].[Lu]
InChIInChI=1S/C57H86FN8O15S.C55H83N9O9S.C48H77N7O13S.C42H70N8O10S.3CO2.CH2O.4Lu/c1-2-63-26-28-65(41-67)29-27-64(32-34-80-78)30-31-66(33-35-81-79)47(40-63)36-42-14-16-43(17-15-42)37-48(82)10-5-3-4-6-12-52(69)61-50(38-44-18-21-46(58)22-19-44)51(68)39-45(20-23-54(72)73)55(74)59-24-8-7-11-49(56(75)76)62-57(77)60-25-9-13-53(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;1-3-52-23-25-53(4-2)32-38(55(34-45(63)64)28-27-54(26-24-52)33-44(61)62)29-35-13-15-36(16-14-35)30-40(69)11-8-6-5-7-9-21-49-46(65)37(17-20-43(59)60)31-39(56)18-19-41(47(66)67)51-48(68)50-22-10-12-42(57)58;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;1-2;;;;/h14-19,21-22,34-35,45,47,49-50,67,78-79H,1-13,20,23-33,36-41H2,(H,59,74)(H,61,69)(H,70,71)(H,72,73)(H,75,76)(H2,60,62,77);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);13-16,37-38,41H,3-12,17-34H2,1-2H3,(H,49,65)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,66,67)(H2,50,51,68);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);;;;1H2;;;;/q-3;;;;;;;;;;;+3/t45-,47?,49+,50+;45-,47?,49+;37-,38?,41+;33-,35+,36+;;;;;;;;/m1111......../s1
InChIKeyWEDYPYAORRXIRJ-OXBZZLCPSA-N
XLogP14.36
TPSA1207.30 Ų
H-Bond Donors34
H-Bond Acceptors59
Rotatable Bonds129
Heavy Atoms301
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004954.11
LogP ≤ 514.36
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1059

Analyze (2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+)?
The IUPAC name of (2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+) (CID 162277704) is (2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+).
What is the SMILES notation for (2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+)?
The canonical SMILES for (2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+) is C=O.CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(CC(=S)CCCCCCCNC(=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(CO)CCN(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)C1.[Lu+3].[Lu].[Lu].[Lu].
What is the InChIKey of (2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+)?
The InChIKey is WEDYPYAORRXIRJ-OXBZZLCPSA-N. The full InChI is InChI=1S/C57H86FN8O15S.C55H83N9O9S.C48H77N7O13S.C42H70N8O10S.3CO2.CH2O.4Lu/c1-2-63-26-28-65(41-67)29-27-64(32-34-80-78)30-31-66(33-35-81-79)47(40-63)36-42-14-16-43(17-15-42)37-48(82)10-5-3-4-6-12-52(69)61-50(38-44-18-21-46(58)22-19-44)51(68)39-45(20-23-54(72)73)55(74)59-24-8-7-11-49(56(75)76)62-57(77)60-25-9-13-53(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;1-3-52-23-25-53(4-2)32-38(55(34-45(63)64)28-27-54(26-24-52)33-44(61)62)29-35-13-15-36(16-14-35)30-40(69)11-8-6-5-7-9-21-49-46(65)37(17-20-43(59)60)31-39(56)18-19-41(47(66)67)51-48(68)50-22-10-12-42(57)58;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;1-2;;;;/h14-19,21-22,34-35,45,47,49-50,67,78-79H,1-13,20,23-33,36-41H2,(H,59,74)(H,61,69)(H,70,71)(H,72,73)(H,75,76)(H2,60,62,77);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);13-16,37-38,41H,3-12,17-34H2,1-2H3,(H,49,65)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,66,67)(H2,50,51,68);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);;;;1H2;;;;/q-3;;;;;;;;;;;+3/t45-,47?,49+,50+;45-,47?,49+;37-,38?,41+;33-,35+,36+;;;;;;;;/m1111......../s1.
What are the key properties of (2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+)?
(2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+) has a molecular weight of 4954.11 g/mol, XLogP of 14.36, 129 rotatable bonds, 34 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-7-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]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-ethyl-1,10-bis(2-hydroperoxyethyl)-7-(hydroxymethyl)-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;formaldehyde;lutetium;lutetium(3+) is sourced from PubChem (CID 162277704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).