3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177

C56H76LuN12O18S2 — CID 10124921

About 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177

3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177 (PubChem CID 10124921) has the molecular formula C56H76LuN12O18S2 and a molecular weight of 1446.37 g/mol. Its IUPAC name is 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177.

Molecular Properties

• Compound Name: 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177
• PubChem CID: 10124921
• Molecular Formula: C56H76LuN12O18S2
• Molecular Weight: 1446.37 g/mol
• Exact Mass: 1445.43
• IUPAC Name: 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177
• SMILES: Cn1cc(C(=O)NCC(NS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)NCCCOCCOCCOCCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)cc2)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21.[177Lu]
• InChI: InChI=1S/C56H76N12O18S2.Lu/c1-64-35-46(53(76)45-13-4-40(32-48(45)64)33-61-56-58-16-17-59-56)54(77)60-34-47(55(78)79)63-88(82,83)44-11-7-42(8-12-44)41-5-9-43(10-6-41)87(80,81)62-15-3-27-85-29-31-86-30-28-84-26-2-14-57-49(69)36-65-18-20-66(37-50(70)71)22-24-68(39-52(74)75)25-23-67(21-19-65)38-51(72)73;/h4-13,16-17,32,35,47,62-63H,2-3,14-15,18-31,33-34,36-39H2,1H3,(H,57,69)(H,60,77)(H,70,71)(H,72,73)(H,74,75)(H,78,79)(H2,58,59,61);/i;1+2
• InChIKey: WQVFVVSAVBSLSL-NLQOEHMXSA-N
• XLogP: -0.60
• TPSA: 403.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.37
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177?

The IUPAC name of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177 (CID 10124921) is 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177.

What is the SMILES notation for 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177?

The canonical SMILES for 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177 is Cn1cc(C(=O)NCC(NS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)NCCCOCCOCCOCCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)cc2)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21.[177Lu].

What is the InChIKey of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177?

The InChIKey is WQVFVVSAVBSLSL-NLQOEHMXSA-N. The full InChI is InChI=1S/C56H76N12O18S2.Lu/c1-64-35-46(53(76)45-13-4-40(32-48(45)64)33-61-56-58-16-17-59-56)54(77)60-34-47(55(78)79)63-88(82,83)44-11-7-42(8-12-44)41-5-9-43(10-6-41)87(80,81)62-15-3-27-85-29-31-86-30-28-84-26-2-14-57-49(69)36-65-18-20-66(37-50(70)71)22-24-68(39-52(74)75)25-23-67(21-19-65)38-51(72)73;/h4-13,16-17,32,35,47,62-63H,2-3,14-15,18-31,33-34,36-39H2,1H3,(H,57,69)(H,60,77)(H,70,71)(H,72,73)(H,74,75)(H,78,79)(H2,58,59,61);/i;1+2.

What are the key properties of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177?

3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177 has a molecular weight of 1446.37 g/mol, XLogP of -0.60, 35 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177 is sourced from PubChem (CID 10124921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).