(4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid;bis(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-11-[[4-[1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-3-[2-[(2-methanidylphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-6-oxoundecanoic acid;lutetium(3+);trichlorolutetium

C105H139Cl3Lu2N18O25S2+2 — CID 162299806

About (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid;bis(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-11-[[4-[1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-3-[2-[(2-methanidylphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-6-oxoundecanoic acid;lutetium(3+);trichlorolutetium

(4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid;bis(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-11-[[4-[1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-3-[2-[(2-methanidylphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-6-oxoundecanoic acid;lutetium(3+);trichlorolutetium (PubChem CID 162299806) has the molecular formula C105H139Cl3Lu2N18O25S2+2 and a molecular weight of 2573.80 g/mol. Its IUPAC name is (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid;bis(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-11-[[4-[1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-3-[2-[(2-methanidylphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-6-oxoundecanoic acid;lutetium(3+);trichlorolutetium.

Molecular Properties

• Compound Name: (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid;bis(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-11-[[4-[1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-3-[2-[(2-methanidylphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-6-oxoundecanoic acid;lutetium(3+);trichlorolutetium
• PubChem CID: 162299806
• Molecular Formula: C105H139Cl3Lu2N18O25S2+2
• Molecular Weight: 2573.80 g/mol
• Exact Mass: 2570.75
• IUPAC Name: (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid;bis(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-11-[[4-[1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-3-[2-[(2-methanidylphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-6-oxoundecanoic acid;lutetium(3+);trichlorolutetium
• SMILES: Cl[Lu](Cl)Cl.O=C(O)CCCNC(=O)N[C@@H](CCCCNC(=O)[C@H](CCC(=O)O)CC(=O)CCCCCNC(=S)Nc1ccc(C2N(CC/N=C/c3ccccc3O)CCN2CC/N=C/c2ccccc2O)cc1)C(=O)O.O=C=O.O=C=O.[CH2-]c1ccccc1/C=N/CCN1CCN(CC/N=C\c2ccccc2O)C1c1ccc(NC(=S)NCCCCCC(=O)C[C@@H](CCC(=O)O)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc1.[Lu+3]
• InChI: InChI=1S/C52H70N9O10S.C51H69N9O11S.2CO2.3ClH.2Lu/c1-37-12-4-5-13-40(37)35-53-28-30-60-32-33-61(31-29-54-36-41-14-6-7-17-45(41)63)49(60)38-19-22-42(23-20-38)58-52(72)57-26-9-2-3-15-43(62)34-39(21-24-47(66)67)48(68)55-25-10-8-16-44(50(69)70)59-51(71)56-27-11-18-46(64)65;61-41(33-37(20-23-46(66)67)47(68)54-24-9-7-14-42(49(69)70)58-50(71)55-26-10-17-45(64)65)13-2-1-8-25-56-51(72)57-40-21-18-36(19-22-40)48-59(29-27-52-34-38-11-3-5-15-43(38)62)31-32-60(48)30-28-53-35-39-12-4-6-16-44(39)63;2*2-1-3;;;;;/h4-7,12-14,17,19-20,22-23,35-36,39,44,49,63H,1-3,8-11,15-16,18,21,24-34H2,(H,55,68)(H,64,65)(H,66,67)(H,69,70)(H2,56,59,71)(H2,57,58,72);3-6,11-12,15-16,18-19,21-22,34-35,37,42,48,62-63H,1-2,7-10,13-14,17,20,23-33H2,(H,54,68)(H,64,65)(H,66,67)(H,69,70)(H2,55,58,71)(H2,56,57,72);;;3*1H;;/q-1;;;;;;;2*+3/p-3/b53-35+,54-36-;52-34+,53-35+;;;;;;;/t39-,44+,49?;37-,42+;;;;;;;/m11......./s1
• InChIKey: XAEQZWHGQKNZDZ-MIEKOWKASA-K
• XLogP: 11.66
• TPSA: 637.89 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 29
• Rotatable Bonds: 66
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2573.80
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid;bis(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-11-[[4-[1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-3-[2-[(2-methanidylphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-6-oxoundecanoic acid;lutetium(3+);trichlorolutetium?

The IUPAC name of (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid;bis(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-11-[[4-[1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-3-[2-[(2-methanidylphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-6-oxoundecanoic acid;lutetium(3+);trichlorolutetium (CID 162299806) is (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid;bis(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-11-[[4-[1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-3-[2-[(2-methanidylphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-6-oxoundecanoic acid;lutetium(3+);trichlorolutetium.

What is the SMILES notation for (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid;bis(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-11-[[4-[1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-3-[2-[(2-methanidylphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-6-oxoundecanoic acid;lutetium(3+);trichlorolutetium?

The canonical SMILES for (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid;bis(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-11-[[4-[1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-3-[2-[(2-methanidylphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-6-oxoundecanoic acid;lutetium(3+);trichlorolutetium is Cl[Lu](Cl)Cl.O=C(O)CCCNC(=O)N[C@@H](CCCCNC(=O)[C@H](CCC(=O)O)CC(=O)CCCCCNC(=S)Nc1ccc(C2N(CC/N=C/c3ccccc3O)CCN2CC/N=C/c2ccccc2O)cc1)C(=O)O.O=C=O.O=C=O.[CH2-]c1ccccc1/C=N/CCN1CCN(CC/N=C\c2ccccc2O)C1c1ccc(NC(=S)NCCCCCC(=O)C[C@@H](CCC(=O)O)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc1.[Lu+3].

What is the InChIKey of (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid;bis(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-11-[[4-[1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-3-[2-[(2-methanidylphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-6-oxoundecanoic acid;lutetium(3+);trichlorolutetium?

The InChIKey is XAEQZWHGQKNZDZ-MIEKOWKASA-K. The full InChI is InChI=1S/C52H70N9O10S.C51H69N9O11S.2CO2.3ClH.2Lu/c1-37-12-4-5-13-40(37)35-53-28-30-60-32-33-61(31-29-54-36-41-14-6-7-17-45(41)63)49(60)38-19-22-42(23-20-38)58-52(72)57-26-9-2-3-15-43(62)34-39(21-24-47(66)67)48(68)55-25-10-8-16-44(50(69)70)59-51(71)56-27-11-18-46(64)65;61-41(33-37(20-23-46(66)67)47(68)54-24-9-7-14-42(49(69)70)58-50(71)55-26-10-17-45(64)65)13-2-1-8-25-56-51(72)57-40-21-18-36(19-22-40)48-59(29-27-52-34-38-11-3-5-15-43(38)62)31-32-60(48)30-28-53-35-39-12-4-6-16-44(39)63;2*2-1-3;;;;;/h4-7,12-14,17,19-20,22-23,35-36,39,44,49,63H,1-3,8-11,15-16,18,21,24-34H2,(H,55,68)(H,64,65)(H,66,67)(H,69,70)(H2,56,59,71)(H2,57,58,72);3-6,11-12,15-16,18-19,21-22,34-35,37,42,48,62-63H,1-2,7-10,13-14,17,20,23-33H2,(H,54,68)(H,64,65)(H,66,67)(H,69,70)(H2,55,58,71)(H2,56,57,72);;;3*1H;;/q-1;;;;;;;2*+3/p-3/b53-35+,54-36-;52-34+,53-35+;;;;;;;/t39-,44+,49?;37-,42+;;;;;;;/m11......./s1.

What are the key properties of (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid;bis(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-11-[[4-[1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-3-[2-[(2-methanidylphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-6-oxoundecanoic acid;lutetium(3+);trichlorolutetium?

(4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid;bis(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-11-[[4-[1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-3-[2-[(2-methanidylphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-6-oxoundecanoic acid;lutetium(3+);trichlorolutetium has a molecular weight of 2573.80 g/mol, XLogP of 11.66, 66 rotatable bonds, 19 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid;bis(carbon dioxide);(4R)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-11-[[4-[1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-3-[2-[(2-methanidylphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-6-oxoundecanoic acid;lutetium(3+);trichlorolutetium is sourced from PubChem (CID 162299806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).