(2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+)

C60H98LuN16O16+3 — CID 138597230

About (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+)

(2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+) (PubChem CID 138597230) has the molecular formula C60H98LuN16O16+3 and a molecular weight of 1474.51 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+).

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+)
• PubChem CID: 138597230
• Molecular Formula: C60H98LuN16O16+3
• Molecular Weight: 1474.51 g/mol
• Exact Mass: 1473.67
• IUPAC Name: (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+)
• SMILES: NCCCN1CCN(c2nc(Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)nc(N3CCN(CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC3)n2)CC1.[Lu+3]
• InChI: InChI=1S/C60H98N16O16.Lu/c61-20-11-23-70-30-35-75(36-31-70)59-67-57(63-45-16-14-44(15-17-45)38-46-39-73(42-53(84)85)27-26-71(40-51(80)81)24-25-72(41-52(82)83)32-37-76(46)43-54(86)87)66-58(68-59)74-33-28-69(29-34-74)22-10-6-4-2-1-3-5-7-13-49(77)62-21-9-8-12-47(55(88)89)64-60(92)65-48(56(90)91)18-19-50(78)79;/h14-17,46-48H,1-13,18-43,61H2,(H,62,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,64,65,92)(H,63,66,67,68);/q;+3/t46?,47-,48-;/m0./s1
• InChIKey: YSPRNFGMOJKEDK-RRXZAQGCSA-N
• XLogP: 0.55
• TPSA: 433.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1474.51
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+)?

The IUPAC name of (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+) (CID 138597230) is (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+).

What is the SMILES notation for (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+)?

The canonical SMILES for (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+) is NCCCN1CCN(c2nc(Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)nc(N3CCN(CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC3)n2)CC1.[Lu+3].

What is the InChIKey of (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+)?

The InChIKey is YSPRNFGMOJKEDK-RRXZAQGCSA-N. The full InChI is InChI=1S/C60H98N16O16.Lu/c61-20-11-23-70-30-35-75(36-31-70)59-67-57(63-45-16-14-44(15-17-45)38-46-39-73(42-53(84)85)27-26-71(40-51(80)81)24-25-72(41-52(82)83)32-37-76(46)43-54(86)87)66-58(68-59)74-33-28-69(29-34-74)22-10-6-4-2-1-3-5-7-13-49(77)62-21-9-8-12-47(55(88)89)64-60(92)65-48(56(90)91)18-19-50(78)79;/h14-17,46-48H,1-13,18-43,61H2,(H,62,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,64,65,92)(H,63,66,67,68);/q;+3/t46?,47-,48-;/m0./s1.

What are the key properties of (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+)?

(2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+) has a molecular weight of 1474.51 g/mol, XLogP of 0.55, 40 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+) is sourced from PubChem (CID 138597230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).