2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)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]hexanoic acid

C56H89N15O16 — CID 166943518

About 2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)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]hexanoic acid

2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)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]hexanoic acid (PubChem CID 166943518) has the molecular formula C56H89N15O16 and a molecular weight of 1228.42 g/mol. Its IUPAC name is 2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)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]hexanoic acid.

Molecular Properties

• Compound Name: 2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)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]hexanoic acid
• PubChem CID: 166943518
• Molecular Formula: C56H89N15O16
• Molecular Weight: 1228.42 g/mol
• Exact Mass: 1227.66
• IUPAC Name: 2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)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]hexanoic acid
• SMILES: O=C(O)CNC(=O)NC(CCCCNC(=O)CCCCCCCCCCN1CCN(c2nc(Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)nc(N3CCN(CC(=O)O)CC3)n2)CC1)C(=O)O
• InChI: InChI=1S/C56H89N15O16/c72-45(57-17-9-8-11-44(52(85)86)60-56(87)58-34-46(73)74)12-7-5-3-1-2-4-6-10-18-64-23-28-69(29-24-64)54-61-53(62-55(63-54)70-30-25-67(26-31-70)38-49(79)80)59-42-15-13-41(14-16-42)33-43-35-68(39-50(81)82)22-21-65(36-47(75)76)19-20-66(37-48(77)78)27-32-71(43)40-51(83)84/h13-16,43-44H,1-12,17-40H2,(H,57,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H2,58,60,87)(H,59,61,62,63)
• InChIKey: OPYYBOIVRINDOX-UHFFFAOYSA-N
• XLogP: 0.05
• TPSA: 407.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.42
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	11
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 2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)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]hexanoic acid?

The IUPAC name of 2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)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]hexanoic acid (CID 166943518) is 2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)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]hexanoic acid.

What is the SMILES notation for 2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)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]hexanoic acid?

The canonical SMILES for 2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)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]hexanoic acid is O=C(O)CNC(=O)NC(CCCCNC(=O)CCCCCCCCCCN1CCN(c2nc(Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)nc(N3CCN(CC(=O)O)CC3)n2)CC1)C(=O)O.

What is the InChIKey of 2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)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]hexanoic acid?

The InChIKey is OPYYBOIVRINDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H89N15O16/c72-45(57-17-9-8-11-44(52(85)86)60-56(87)58-34-46(73)74)12-7-5-3-1-2-4-6-10-18-64-23-28-69(29-24-64)54-61-53(62-55(63-54)70-30-25-67(26-31-70)38-49(79)80)59-42-15-13-41(14-16-42)33-43-35-68(39-50(81)82)22-21-65(36-47(75)76)19-20-66(37-48(77)78)27-32-71(43)40-51(83)84/h13-16,43-44H,1-12,17-40H2,(H,57,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H2,58,60,87)(H,59,61,62,63).

What are the key properties of 2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)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]hexanoic acid?

2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)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]hexanoic acid has a molecular weight of 1228.42 g/mol, XLogP of 0.05, 36 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)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]hexanoic acid is sourced from PubChem (CID 166943518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).