(2S)-2-[[(1S)-1-carboxy-6-oxo-15-[[4-piperidin-1-yl-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]pentadecyl]carbamoylamino]pentanedioic acid;lutetium

C54H83LuN11O16 — CID 159061608

About (2S)-2-[[(1S)-1-carboxy-6-oxo-15-[[4-piperidin-1-yl-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]pentadecyl]carbamoylamino]pentanedioic acid;lutetium

(2S)-2-[[(1S)-1-carboxy-6-oxo-15-[[4-piperidin-1-yl-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]pentadecyl]carbamoylamino]pentanedioic acid;lutetium (PubChem CID 159061608) has the molecular formula C54H83LuN11O16 and a molecular weight of 1317.29 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-6-oxo-15-[[4-piperidin-1-yl-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]pentadecyl]carbamoylamino]pentanedioic acid;lutetium.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-6-oxo-15-[[4-piperidin-1-yl-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]pentadecyl]carbamoylamino]pentanedioic acid;lutetium
• PubChem CID: 159061608
• Molecular Formula: C54H83LuN11O16
• Molecular Weight: 1317.29 g/mol
• Exact Mass: 1316.54
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-6-oxo-15-[[4-piperidin-1-yl-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]pentadecyl]carbamoylamino]pentanedioic acid;lutetium
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCC(=O)CCCCCCCCCNc1nc(Cc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)nc(N2CCCCC2)n1)C(=O)O)C(=O)O.[Lu]
• InChI: InChI=1S/C54H83N11O16.Lu/c66-41(14-8-9-15-42(50(77)78)56-54(81)57-43(51(79)80)20-21-45(67)68)13-7-4-2-1-3-5-10-22-55-52-58-44(59-53(60-52)64-23-11-6-12-24-64)32-39-18-16-38(17-19-39)31-40-33-63(36-48(73)74)28-27-61(34-46(69)70)25-26-62(35-47(71)72)29-30-65(40)37-49(75)76;/h16-19,40,42-43H,1-15,20-37H2,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H2,56,57,81)(H,55,58,59,60);/t40?,42-,43-;/m0./s1
• InChIKey: JYNRFMAXWQRYGX-LXEPXVCGSA-N
• XLogP: 2.66
• TPSA: 386.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.29
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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)-1-carboxy-6-oxo-15-[[4-piperidin-1-yl-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]pentadecyl]carbamoylamino]pentanedioic acid;lutetium?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-6-oxo-15-[[4-piperidin-1-yl-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]pentadecyl]carbamoylamino]pentanedioic acid;lutetium (CID 159061608) is (2S)-2-[[(1S)-1-carboxy-6-oxo-15-[[4-piperidin-1-yl-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]pentadecyl]carbamoylamino]pentanedioic acid;lutetium.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-6-oxo-15-[[4-piperidin-1-yl-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]pentadecyl]carbamoylamino]pentanedioic acid;lutetium?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-6-oxo-15-[[4-piperidin-1-yl-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]pentadecyl]carbamoylamino]pentanedioic acid;lutetium is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCC(=O)CCCCCCCCCNc1nc(Cc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)nc(N2CCCCC2)n1)C(=O)O)C(=O)O.[Lu].

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-6-oxo-15-[[4-piperidin-1-yl-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]pentadecyl]carbamoylamino]pentanedioic acid;lutetium?

The InChIKey is JYNRFMAXWQRYGX-LXEPXVCGSA-N. The full InChI is InChI=1S/C54H83N11O16.Lu/c66-41(14-8-9-15-42(50(77)78)56-54(81)57-43(51(79)80)20-21-45(67)68)13-7-4-2-1-3-5-10-22-55-52-58-44(59-53(60-52)64-23-11-6-12-24-64)32-39-18-16-38(17-19-39)31-40-33-63(36-48(73)74)28-27-61(34-46(69)70)25-26-62(35-47(71)72)29-30-65(40)37-49(75)76;/h16-19,40,42-43H,1-15,20-37H2,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H2,56,57,81)(H,55,58,59,60);/t40?,42-,43-;/m0./s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-6-oxo-15-[[4-piperidin-1-yl-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]pentadecyl]carbamoylamino]pentanedioic acid;lutetium?

(2S)-2-[[(1S)-1-carboxy-6-oxo-15-[[4-piperidin-1-yl-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]pentadecyl]carbamoylamino]pentanedioic acid;lutetium has a molecular weight of 1317.29 g/mol, XLogP of 2.66, 36 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-6-oxo-15-[[4-piperidin-1-yl-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]pentadecyl]carbamoylamino]pentanedioic acid;lutetium is sourced from PubChem (CID 159061608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).