(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid

C60H99N13O16 — CID 158120464

About (2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 158120464) has the molecular formula C60H99N13O16 and a molecular weight of 1258.53 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 158120464
• Molecular Formula: C60H99N13O16
• Molecular Weight: 1258.53 g/mol
• Exact Mass: 1257.73
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CCCOCCOCCNc1nc(Cc2ccc(CC3CN(C)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)nc(N2CCN(CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)n1
• InChI: InChI=1S/C60H99N13O16/c1-3-35-88-37-38-89-36-23-62-58-65-50(40-46-18-16-45(17-19-46)39-47-41-68(2)25-26-70(42-53(77)78)27-28-71(43-54(79)80)31-34-73(47)44-55(81)82)66-59(67-58)72-32-29-69(30-33-72)24-13-9-7-5-4-6-8-10-15-51(74)61-22-12-11-14-48(56(83)84)63-60(87)64-49(57(85)86)20-21-52(75)76/h16-19,47-49H,3-15,20-44H2,1-2H3,(H,61,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H2,63,64,87)(H,62,65,66,67)/t47?,48-,49-/m0/s1
• InChIKey: JYPNFZGZQWIAQN-GWNUAKRESA-N
• XLogP: 2.32
• TPSA: 382.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 43
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.53
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 158120464) is (2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid is CCCOCCOCCNc1nc(Cc2ccc(CC3CN(C)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)nc(N2CCN(CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)n1.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is JYPNFZGZQWIAQN-GWNUAKRESA-N. The full InChI is InChI=1S/C60H99N13O16/c1-3-35-88-37-38-89-36-23-62-58-65-50(40-46-18-16-45(17-19-46)39-47-41-68(2)25-26-70(42-53(77)78)27-28-71(43-54(79)80)31-34-73(47)44-55(81)82)66-59(67-58)72-32-29-69(30-33-72)24-13-9-7-5-4-6-8-10-15-51(74)61-22-12-11-14-48(56(83)84)63-60(87)64-49(57(85)86)20-21-52(75)76/h16-19,47-49H,3-15,20-44H2,1-2H3,(H,61,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H2,63,64,87)(H,62,65,66,67)/t47?,48-,49-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1258.53 g/mol, XLogP of 2.32, 43 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 158120464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).