(2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-triethyl-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxo-11-[[4-[[4,7,10-tris(carboxymethyl)-1-ethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]undecanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)

C210H324FLu4N36O55S4+2 — CID 162291964

About (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-triethyl-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxo-11-[[4-[[4,7,10-tris(carboxymethyl)-1-ethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]undecanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)

(2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-triethyl-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxo-11-[[4-[[4,7,10-tris(carboxymethyl)-1-ethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]undecanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+) (PubChem CID 162291964) has the molecular formula C210H324FLu4N36O55S4+2 and a molecular weight of 5080.23 g/mol. Its IUPAC name is (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-triethyl-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxo-11-[[4-[[4,7,10-tris(carboxymethyl)-1-ethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]undecanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+).

Molecular Properties

• Compound Name: (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-triethyl-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxo-11-[[4-[[4,7,10-tris(carboxymethyl)-1-ethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]undecanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)
• PubChem CID: 162291964
• Molecular Formula: C210H324FLu4N36O55S4+2
• Molecular Weight: 5080.23 g/mol
• Exact Mass: 5077.01
• IUPAC Name: (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-triethyl-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxo-11-[[4-[[4,7,10-tris(carboxymethyl)-1-ethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]undecanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)
• SMILES: CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCCCCC(=O)C[C@@H](Cc3ccccc3)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(CC)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1Cc1ccc(NC(=S)NCCCCCC(=O)C[C@@H](CCC(=O)O)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc1.CCN1CCN(CC)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCCCCC(=O)CC(Cc3ccc(F)cc3)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(CC)CC1.CCN1CCN(C[CH-]OO)CCN(CC)[C@@H](Cc2ccc(NC(=S)CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc3ccccc3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)CN(CC)CC1.O=C=O.O=C=O.O=C=O.[Lu+3].[Lu].[Lu].[Lu]
• InChI: InChI=1S/C58H90N9O14S.C51H80FN9O9S.C51H79N9O11S.C47H75N9O15S.3CO2.4Lu/c1-4-64-30-32-65(5-2)41-46(67(6-3)35-34-66(33-31-64)36-37-81-80)39-43-21-23-45(24-22-43)60-52(82)20-13-8-7-12-19-51(69)61-47(25-27-53(70)71)50(68)40-44(38-42-16-10-9-11-17-42)55(74)59-29-15-14-18-48(56(75)76)62-58(79)63-49(57(77)78)26-28-54(72)73;1-4-58-27-28-59(5-2)31-32-61(37-47(65)66)43(36-60(6-3)30-29-58)34-39-18-22-42(23-19-39)56-51(71)55-25-10-7-8-13-44(62)35-40(33-38-16-20-41(52)21-17-38)48(67)53-24-11-9-14-45(49(68)69)57-50(70)54-26-12-15-46(63)64;1-3-57-26-28-58(4-2)35-42(60(37-47(66)67)31-30-59(29-27-57)36-46(64)65)33-39-19-21-41(22-20-39)55-51(72)54-24-11-6-9-16-43(61)34-40(32-38-14-7-5-8-15-38)48(68)52-23-12-10-17-44(49(69)70)56-50(71)53-25-13-18-45(62)63;1-2-56-26-25-54(31-42(64)65)22-21-53(30-41(62)63)23-24-55(32-43(66)67)29-36(56)27-33-12-15-35(16-13-33)51-47(72)50-19-6-3-4-9-37(57)28-34(14-17-40(60)61)44(68)48-18-7-5-10-38(45(69)70)52-46(71)49-20-8-11-39(58)59;3*2-1-3;;;;/h9-11,16-17,21-24,37,44,46-49,80H,4-8,12-15,18-20,25-36,38-41H2,1-3H3,(H,59,74)(H,60,82)(H,61,69)(H,70,71)(H,72,73)(H,75,76)(H,77,78)(H2,62,63,79);16-23,40,43,45H,4-15,24-37H2,1-3H3,(H,53,67)(H,63,64)(H,65,66)(H,68,69)(H2,54,57,70)(H2,55,56,71);5,7-8,14-15,19-22,40,42,44H,3-4,6,9-13,16-18,23-37H2,1-2H3,(H,52,68)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H2,53,56,71)(H2,54,55,72);12-13,15-16,34,36,38H,2-11,14,17-32H2,1H3,(H,48,68)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H2,49,52,71)(H2,50,51,72);;;;;;;/q-1;;;;;;;;;;+3/t44-,46+,47+,48+,49+;40?,43?,45-;40-,42?,44+;34-,36?,38+;;;;;;;/m1011......./s1
• InChIKey: QUKWVWAVKJAFHZ-XKPHQCEASA-N
• XLogP: 12.94
• TPSA: 1280.33 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 58
• Rotatable Bonds: 132
• Heavy Atoms: 310
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5080.23
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	58

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-triethyl-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxo-11-[[4-[[4,7,10-tris(carboxymethyl)-1-ethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]undecanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)?

The IUPAC name of (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-triethyl-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxo-11-[[4-[[4,7,10-tris(carboxymethyl)-1-ethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]undecanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+) (CID 162291964) is (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-triethyl-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxo-11-[[4-[[4,7,10-tris(carboxymethyl)-1-ethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]undecanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+).

What is the SMILES notation for (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-triethyl-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxo-11-[[4-[[4,7,10-tris(carboxymethyl)-1-ethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]undecanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)?

The canonical SMILES for (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-triethyl-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxo-11-[[4-[[4,7,10-tris(carboxymethyl)-1-ethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]undecanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+) is CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCCCCC(=O)C[C@@H](Cc3ccccc3)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(CC)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1Cc1ccc(NC(=S)NCCCCCC(=O)C[C@@H](CCC(=O)O)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc1.CCN1CCN(CC)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCCCCC(=O)CC(Cc3ccc(F)cc3)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(CC)CC1.CCN1CCN(C[CH-]OO)CCN(CC)[C@@H](Cc2ccc(NC(=S)CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc3ccccc3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)CN(CC)CC1.O=C=O.O=C=O.O=C=O.[Lu+3].[Lu].[Lu].[Lu].

What is the InChIKey of (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-triethyl-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxo-11-[[4-[[4,7,10-tris(carboxymethyl)-1-ethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]undecanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)?

The InChIKey is QUKWVWAVKJAFHZ-XKPHQCEASA-N. The full InChI is InChI=1S/C58H90N9O14S.C51H80FN9O9S.C51H79N9O11S.C47H75N9O15S.3CO2.4Lu/c1-4-64-30-32-65(5-2)41-46(67(6-3)35-34-66(33-31-64)36-37-81-80)39-43-21-23-45(24-22-43)60-52(82)20-13-8-7-12-19-51(69)61-47(25-27-53(70)71)50(68)40-44(38-42-16-10-9-11-17-42)55(74)59-29-15-14-18-48(56(75)76)62-58(79)63-49(57(77)78)26-28-54(72)73;1-4-58-27-28-59(5-2)31-32-61(37-47(65)66)43(36-60(6-3)30-29-58)34-39-18-22-42(23-19-39)56-51(71)55-25-10-7-8-13-44(62)35-40(33-38-16-20-41(52)21-17-38)48(67)53-24-11-9-14-45(49(68)69)57-50(70)54-26-12-15-46(63)64;1-3-57-26-28-58(4-2)35-42(60(37-47(66)67)31-30-59(29-27-57)36-46(64)65)33-39-19-21-41(22-20-39)55-51(72)54-24-11-6-9-16-43(61)34-40(32-38-14-7-5-8-15-38)48(68)52-23-12-10-17-44(49(69)70)56-50(71)53-25-13-18-45(62)63;1-2-56-26-25-54(31-42(64)65)22-21-53(30-41(62)63)23-24-55(32-43(66)67)29-36(56)27-33-12-15-35(16-13-33)51-47(72)50-19-6-3-4-9-37(57)28-34(14-17-40(60)61)44(68)48-18-7-5-10-38(45(69)70)52-46(71)49-20-8-11-39(58)59;3*2-1-3;;;;/h9-11,16-17,21-24,37,44,46-49,80H,4-8,12-15,18-20,25-36,38-41H2,1-3H3,(H,59,74)(H,60,82)(H,61,69)(H,70,71)(H,72,73)(H,75,76)(H,77,78)(H2,62,63,79);16-23,40,43,45H,4-15,24-37H2,1-3H3,(H,53,67)(H,63,64)(H,65,66)(H,68,69)(H2,54,57,70)(H2,55,56,71);5,7-8,14-15,19-22,40,42,44H,3-4,6,9-13,16-18,23-37H2,1-2H3,(H,52,68)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H2,53,56,71)(H2,54,55,72);12-13,15-16,34,36,38H,2-11,14,17-32H2,1H3,(H,48,68)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H2,49,52,71)(H2,50,51,72);;;;;;;/q-1;;;;;;;;;;+3/t44-,46+,47+,48+,49+;40?,43?,45-;40-,42?,44+;34-,36?,38+;;;;;;;/m1011......./s1.

What are the key properties of (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-triethyl-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxo-11-[[4-[[4,7,10-tris(carboxymethyl)-1-ethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]undecanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+)?

(2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-triethyl-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxo-11-[[4-[[4,7,10-tris(carboxymethyl)-1-ethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]undecanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+) has a molecular weight of 5080.23 g/mol, XLogP of 12.94, 132 rotatable bonds, 38 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-triethyl-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxo-11-[[4-[[4,7,10-tris(carboxymethyl)-1-ethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]undecanoic acid;(2S)-6-[[(2R)-9-[[4-[[1-(carboxymethyl)-4,7,10-triethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;lutetium;lutetium(3+) is sourced from PubChem (CID 162291964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).