(2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]-2-(carboxymethylcarbamoylamino)hexanoic acid

C69H116N14O24 — CID 137482529

About (2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]-2-(carboxymethylcarbamoylamino)hexanoic acid

(2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]-2-(carboxymethylcarbamoylamino)hexanoic acid (PubChem CID 137482529) has the molecular formula C69H116N14O24 and a molecular weight of 1525.76 g/mol. Its IUPAC name is (2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]-2-(carboxymethylcarbamoylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]-2-(carboxymethylcarbamoylamino)hexanoic acid
• PubChem CID: 137482529
• Molecular Formula: C69H116N14O24
• Molecular Weight: 1525.76 g/mol
• Exact Mass: 1524.83
• IUPAC Name: (2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]-2-(carboxymethylcarbamoylamino)hexanoic acid
• SMILES: O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCNc1nc(Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)nc(N2CCN(CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)NCC(=O)O)C(=O)O)CC2)n1
• InChI: InChI=1S/C69H116N14O24/c84-58(70-18-9-8-11-57(65(97)98)74-69(99)72-48-60(87)88)12-7-5-3-1-2-4-6-10-20-78-25-28-82(29-26-78)68-76-66(71-19-32-101-34-36-103-38-40-105-42-44-107-46-45-106-43-41-104-39-37-102-35-33-100-31-17-59(85)86)75-67(77-68)73-55-15-13-54(14-16-55)47-56-49-81(52-63(93)94)24-23-79(50-61(89)90)21-22-80(51-62(91)92)27-30-83(56)53-64(95)96/h13-16,56-57H,1-12,17-53H2,(H,70,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H2,72,74,99)(H2,71,73,75,76,77)/t56?,57-/m0/s1
• InChIKey: KDIPQMLGEZRRMV-WAIPXTBSSA-N
• XLogP: 0.86
• TPSA: 487.34 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 61
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1525.76
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]-2-(carboxymethylcarbamoylamino)hexanoic acid?

The IUPAC name of (2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]-2-(carboxymethylcarbamoylamino)hexanoic acid (CID 137482529) is (2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]-2-(carboxymethylcarbamoylamino)hexanoic acid.

What is the SMILES notation for (2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]-2-(carboxymethylcarbamoylamino)hexanoic acid?

The canonical SMILES for (2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]-2-(carboxymethylcarbamoylamino)hexanoic acid is O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCNc1nc(Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)nc(N2CCN(CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)NCC(=O)O)C(=O)O)CC2)n1.

What is the InChIKey of (2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]-2-(carboxymethylcarbamoylamino)hexanoic acid?

The InChIKey is KDIPQMLGEZRRMV-WAIPXTBSSA-N. The full InChI is InChI=1S/C69H116N14O24/c84-58(70-18-9-8-11-57(65(97)98)74-69(99)72-48-60(87)88)12-7-5-3-1-2-4-6-10-20-78-25-28-82(29-26-78)68-76-66(71-19-32-101-34-36-103-38-40-105-42-44-107-46-45-106-43-41-104-39-37-102-35-33-100-31-17-59(85)86)75-67(77-68)73-55-15-13-54(14-16-55)47-56-49-81(52-63(93)94)24-23-79(50-61(89)90)21-22-80(51-62(91)92)27-30-83(56)53-64(95)96/h13-16,56-57H,1-12,17-53H2,(H,70,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H2,72,74,99)(H2,71,73,75,76,77)/t56?,57-/m0/s1.

What are the key properties of (2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]-2-(carboxymethylcarbamoylamino)hexanoic acid?

(2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]-2-(carboxymethylcarbamoylamino)hexanoic acid has a molecular weight of 1525.76 g/mol, XLogP of 0.86, 61 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]-2-(carboxymethylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 137482529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).