bis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium

C256H391FLu5N37O71S5-3 — CID 162277718

IUPACbis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium
SMILESC=O.CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(CC(=S)CCCCCCCNC(=O)C(CC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)cc2)CN(CC)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(CC(=S)CCCCCCCNC(=O)C(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(=O)O)C(Cc2ccc(CC(=S)CCCCCCCNC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)cc2)CN(CC)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(CC)CC1.O=C=O.O=C=O.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].[Lu].[Lu].[Lu].[Lu]
InChIInChI=1S/C57H86FN8O15S.2C52H79N7O11S.C48H77N7O13S.C41H68N8O10S.5CO2.CH2O.5Lu/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;2*1-3-56-26-28-57(4-2)36-43(59(38-49(65)66)31-30-58(29-27-56)37-48(63)64)33-40-18-20-41(21-19-40)34-45(71)16-11-6-5-7-12-24-53-50(67)42(32-39-14-9-8-10-15-39)35-44(60)22-23-46(51(68)69)55-52(70)54-25-13-17-47(61)62;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;1-3-46-21-23-47(4-2)28-33(49(30-38(55)56)26-25-48(24-22-46)29-37(53)54)27-31-13-15-32(16-14-31)44-41(60)43-19-9-7-5-6-8-11-34(50)17-18-35(39(57)58)45-40(59)42-20-10-12-36(51)52;5*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);2*8-10,14-15,18-21,42-43,46H,3-7,11-13,16-17,22-38H2,1-2H3,(H,53,67)(H,61,62)(H,63,64)(H,65,66)(H,68,69)(H2,54,55,70);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);13-16,33,35H,3-12,17-30H2,1-2H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H2,42,45,59)(H2,43,44,60);;;;;;1H2;;;;;/q-3;;;;;;;;;;;;;;;/t45-,47?,49+,50+;42?,43?,46-;42-,43?,46+;37?,38?,41-;33?,35-;;;;;;;;;;;/m10100.........../s1
InChIKeyNJLRXVUPQUXUMD-LNPMWWMPSA-N
MW6177.30 g/mol
LogP16.35
Rot. Bonds163

About bis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium

bis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium (PubChem CID 162277718) has the molecular formula C256H391FLu5N37O71S5-3 and a molecular weight of 6177.30 g/mol. Its IUPAC name is bis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium.

Molecular Properties

Compound Namebis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium
PubChem CID162277718
Molecular FormulaC256H391FLu5N37O71S5-3
Molecular Weight6177.30 g/mol
Exact Mass6173.38
IUPAC Namebis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium
SMILESC=O.CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(CC(=S)CCCCCCCNC(=O)C(CC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)cc2)CN(CC)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(CC(=S)CCCCCCCNC(=O)C(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(=O)O)C(Cc2ccc(CC(=S)CCCCCCCNC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)cc2)CN(CC)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(CC)CC1.O=C=O.O=C=O.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].[Lu].[Lu].[Lu].[Lu]
InChIInChI=1S/C57H86FN8O15S.2C52H79N7O11S.C48H77N7O13S.C41H68N8O10S.5CO2.CH2O.5Lu/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;2*1-3-56-26-28-57(4-2)36-43(59(38-49(65)66)31-30-58(29-27-56)37-48(63)64)33-40-18-20-41(21-19-40)34-45(71)16-11-6-5-7-12-24-53-50(67)42(32-39-14-9-8-10-15-39)35-44(60)22-23-46(51(68)69)55-52(70)54-25-13-17-47(61)62;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;1-3-46-21-23-47(4-2)28-33(49(30-38(55)56)26-25-48(24-22-46)29-37(53)54)27-31-13-15-32(16-14-31)44-41(60)43-19-9-7-5-6-8-11-34(50)17-18-35(39(57)58)45-40(59)42-20-10-12-36(51)52;5*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);2*8-10,14-15,18-21,42-43,46H,3-7,11-13,16-17,22-38H2,1-2H3,(H,53,67)(H,61,62)(H,63,64)(H,65,66)(H,68,69)(H2,54,55,70);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);13-16,33,35H,3-12,17-30H2,1-2H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H2,42,45,59)(H2,43,44,60);;;;;;1H2;;;;;/q-3;;;;;;;;;;;;;;;/t45-,47?,49+,50+;42?,43?,46-;42-,43?,46+;37?,38?,41-;33?,35-;;;;;;;;;;;/m10100.........../s1
InChIKeyNJLRXVUPQUXUMD-LNPMWWMPSA-N
XLogP16.35
TPSA1538.28 Ų
H-Bond Donors40
H-Bond Acceptors76
Rotatable Bonds163
Heavy Atoms375
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006177.30
LogP ≤ 516.35
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1076

Analyze bis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium?
The IUPAC name of bis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium (CID 162277718) is bis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium.
What is the SMILES notation for bis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium?
The canonical SMILES for bis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium is C=O.CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(CC(=S)CCCCCCCNC(=O)C(CC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)cc2)CN(CC)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(CC(=S)CCCCCCCNC(=O)C(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(=O)O)C(Cc2ccc(CC(=S)CCCCCCCNC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)cc2)CN(CC)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(CC)CC1.O=C=O.O=C=O.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].[Lu].[Lu].[Lu].[Lu].
What is the InChIKey of bis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium?
The InChIKey is NJLRXVUPQUXUMD-LNPMWWMPSA-N. The full InChI is InChI=1S/C57H86FN8O15S.2C52H79N7O11S.C48H77N7O13S.C41H68N8O10S.5CO2.CH2O.5Lu/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;2*1-3-56-26-28-57(4-2)36-43(59(38-49(65)66)31-30-58(29-27-56)37-48(63)64)33-40-18-20-41(21-19-40)34-45(71)16-11-6-5-7-12-24-53-50(67)42(32-39-14-9-8-10-15-39)35-44(60)22-23-46(51(68)69)55-52(70)54-25-13-17-47(61)62;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;1-3-46-21-23-47(4-2)28-33(49(30-38(55)56)26-25-48(24-22-46)29-37(53)54)27-31-13-15-32(16-14-31)44-41(60)43-19-9-7-5-6-8-11-34(50)17-18-35(39(57)58)45-40(59)42-20-10-12-36(51)52;5*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);2*8-10,14-15,18-21,42-43,46H,3-7,11-13,16-17,22-38H2,1-2H3,(H,53,67)(H,61,62)(H,63,64)(H,65,66)(H,68,69)(H2,54,55,70);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);13-16,33,35H,3-12,17-30H2,1-2H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H2,42,45,59)(H2,43,44,60);;;;;;1H2;;;;;/q-3;;;;;;;;;;;;;;;/t45-,47?,49+,50+;42?,43?,46-;42-,43?,46+;37?,38?,41-;33?,35-;;;;;;;;;;;/m10100.........../s1.
What are the key properties of bis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium?
bis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium has a molecular weight of 6177.30 g/mol, XLogP of 16.35, 163 rotatable bonds, 40 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S,7R)-7-benzyl-8-[[9-[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);(2S)-12-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxododecanoic acid;(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;pentakis(carbon dioxide);(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;formaldehyde;lutetium is sourced from PubChem (CID 162277718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).