(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-5-[[8-[4-[[(2S)-7-ethyl-10-(2-hydroperoxyethyl)-4-hydroxy-1-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-8-sulfanylideneoctanoyl]amino]-4-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);(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;formaldehyde;lutetium;lutetium(3+)

C161H246FLu3N27O42S3+ — CID 162277691

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-5-[[8-[4-[[(2S)-7-ethyl-10-(2-hydroperoxyethyl)-4-hydroxy-1-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-8-sulfanylideneoctanoyl]amino]-4-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);(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;formaldehyde;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-5-[[8-[4-[[(2S)-7-ethyl-10-(2-hydroperoxyethyl)-4-hydroxy-1-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-8-sulfanylideneoctanoyl]amino]-4-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);(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;formaldehyde;lutetium;lutetium(3+) (PubChem CID 162277691) has the molecular formula C161H246FLu3N27O42S3+ and a molecular weight of 3871.99 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-5-[[8-[4-[[(2S)-7-ethyl-10-(2-hydroperoxyethyl)-4-hydroxy-1-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-8-sulfanylideneoctanoyl]amino]-4-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);(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;formaldehyde;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-5-[[8-[4-[[(2S)-7-ethyl-10-(2-hydroperoxyethyl)-4-hydroxy-1-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-8-sulfanylideneoctanoyl]amino]-4-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);(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;formaldehyde;lutetium;lutetium(3+)
• PubChem CID: 162277691
• Molecular Formula: C161H246FLu3N27O42S3+
• Molecular Weight: 3871.99 g/mol
• Exact Mass: 3869.53
• 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-5-[[8-[4-[[(2S)-7-ethyl-10-(2-hydroperoxyethyl)-4-hydroxy-1-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-8-sulfanylideneoctanoyl]amino]-4-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);(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;formaldehyde;lutetium;lutetium(3+)
• SMILES: C=O.C=O.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)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.O=C=O.O=C=O.[CH2-]CN1CCN(O)C[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)N(CO)CCN(C[CH-]OO)CC1.[Lu+3].[Lu].[Lu]
• InChI: InChI=1S/C55H83N9O16S.C51H80FN9O9S.C51H79N9O11S.2CO2.2CH2O.3Lu/c1-2-61-26-27-62(32-33-80-79)28-30-63(38-65)43(37-64(78)31-29-61)35-40-17-19-42(20-18-40)57-49(81)16-9-4-3-8-15-48(67)58-44(21-23-50(68)69)47(66)36-41(34-39-12-6-5-7-13-39)52(72)56-25-11-10-14-45(53(73)74)59-55(77)60-46(54(75)76)22-24-51(70)71;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;2*2-1-3;2*1-2;;;/h5-7,12-13,17-20,33,41,43-46,65,78-79H,1-4,8-11,14-16,21-32,34-38H2,(H,56,72)(H,57,81)(H,58,67)(H,68,69)(H,70,71)(H,73,74)(H,75,76)(H2,59,60,77);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);;;2*1H2;;;/q-2;;;;;;;;;+3/t41-,43+,44+,45+,46+;40?,43?,45-;40-,42?,44+;;;;;;;/m101......./s1
• InChIKey: VRRGXGKTTXBGMX-JGPPRNIISA-N
• XLogP: 9.98
• TPSA: 972.67 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 46
• Rotatable Bonds: 98
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3871.99
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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-5-[[8-[4-[[(2S)-7-ethyl-10-(2-hydroperoxyethyl)-4-hydroxy-1-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-8-sulfanylideneoctanoyl]amino]-4-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);(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;formaldehyde;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-5-[[8-[4-[[(2S)-7-ethyl-10-(2-hydroperoxyethyl)-4-hydroxy-1-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-8-sulfanylideneoctanoyl]amino]-4-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);(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;formaldehyde;lutetium;lutetium(3+) (CID 162277691) 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-5-[[8-[4-[[(2S)-7-ethyl-10-(2-hydroperoxyethyl)-4-hydroxy-1-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-8-sulfanylideneoctanoyl]amino]-4-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);(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;formaldehyde;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-5-[[8-[4-[[(2S)-7-ethyl-10-(2-hydroperoxyethyl)-4-hydroxy-1-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-8-sulfanylideneoctanoyl]amino]-4-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);(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;formaldehyde;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-5-[[8-[4-[[(2S)-7-ethyl-10-(2-hydroperoxyethyl)-4-hydroxy-1-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-8-sulfanylideneoctanoyl]amino]-4-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);(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;formaldehyde;lutetium;lutetium(3+) is C=O.C=O.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)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.O=C=O.O=C=O.[CH2-]CN1CCN(O)C[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)N(CO)CCN(C[CH-]OO)CC1.[Lu+3].[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-5-[[8-[4-[[(2S)-7-ethyl-10-(2-hydroperoxyethyl)-4-hydroxy-1-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-8-sulfanylideneoctanoyl]amino]-4-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);(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;formaldehyde;lutetium;lutetium(3+)?

The InChIKey is VRRGXGKTTXBGMX-JGPPRNIISA-N. The full InChI is InChI=1S/C55H83N9O16S.C51H80FN9O9S.C51H79N9O11S.2CO2.2CH2O.3Lu/c1-2-61-26-27-62(32-33-80-79)28-30-63(38-65)43(37-64(78)31-29-61)35-40-17-19-42(20-18-40)57-49(81)16-9-4-3-8-15-48(67)58-44(21-23-50(68)69)47(66)36-41(34-39-12-6-5-7-13-39)52(72)56-25-11-10-14-45(53(73)74)59-55(77)60-46(54(75)76)22-24-51(70)71;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;2*2-1-3;2*1-2;;;/h5-7,12-13,17-20,33,41,43-46,65,78-79H,1-4,8-11,14-16,21-32,34-38H2,(H,56,72)(H,57,81)(H,58,67)(H,68,69)(H,70,71)(H,73,74)(H,75,76)(H2,59,60,77);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);;;2*1H2;;;/q-2;;;;;;;;;+3/t41-,43+,44+,45+,46+;40?,43?,45-;40-,42?,44+;;;;;;;/m101......./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-5-[[8-[4-[[(2S)-7-ethyl-10-(2-hydroperoxyethyl)-4-hydroxy-1-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-8-sulfanylideneoctanoyl]amino]-4-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);(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;formaldehyde;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-5-[[8-[4-[[(2S)-7-ethyl-10-(2-hydroperoxyethyl)-4-hydroxy-1-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-8-sulfanylideneoctanoyl]amino]-4-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);(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;formaldehyde;lutetium;lutetium(3+) has a molecular weight of 3871.99 g/mol, XLogP of 9.98, 98 rotatable bonds, 29 hydrogen bond donors, and 46 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-5-[[8-[4-[[(2S)-7-ethyl-10-(2-hydroperoxyethyl)-4-hydroxy-1-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-8-sulfanylideneoctanoyl]amino]-4-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);(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;formaldehyde;lutetium;lutetium(3+) is sourced from PubChem (CID 162277691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).