(2S)-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-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]amino]hexanoic acid

C48H68N16O14 — CID 134388469

About (2S)-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-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]amino]hexanoic acid

(2S)-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-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]amino]hexanoic acid (PubChem CID 134388469) has the molecular formula C48H68N16O14 and a molecular weight of 1093.17 g/mol. Its IUPAC name is (2S)-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-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]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-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]amino]hexanoic acid
• PubChem CID: 134388469
• Molecular Formula: C48H68N16O14
• Molecular Weight: 1093.17 g/mol
• Exact Mass: 1092.51
• IUPAC Name: (2S)-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-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]amino]hexanoic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(Nc3nc(N[C@@H](CCCCN(Cc4nccn4CC(=O)O)Cc4nccn4CC(=O)O)C(=O)O)nc(N4CCNCC4)n3)cc2)CN(CC(=O)O)CC1
• InChI: InChI=1S/C48H68N16O14/c65-39(66)27-57-17-18-58(28-40(67)68)21-22-62(30-42(71)72)35(24-60(20-19-57)29-41(69)70)23-33-4-6-34(7-5-33)52-46-54-47(56-48(55-46)61-13-8-49-9-14-61)53-36(45(77)78)3-1-2-12-59(25-37-50-10-15-63(37)31-43(73)74)26-38-51-11-16-64(38)32-44(75)76/h4-7,10-11,15-16,35-36,49H,1-3,8-9,12-14,17-32H2,(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,52,53,54,55,56)/t35?,36-/m0/s1
• InChIKey: PSOIPWIJEJRYHK-UHBYFKDRSA-N
• XLogP: -1.20
• TPSA: 390.94 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.17
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-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]amino]hexanoic acid?

The IUPAC name of (2S)-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-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]amino]hexanoic acid (CID 134388469) is (2S)-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-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]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-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]amino]hexanoic acid?

The canonical SMILES for (2S)-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-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]amino]hexanoic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(Nc3nc(N[C@@H](CCCCN(Cc4nccn4CC(=O)O)Cc4nccn4CC(=O)O)C(=O)O)nc(N4CCNCC4)n3)cc2)CN(CC(=O)O)CC1.

What is the InChIKey of (2S)-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-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]amino]hexanoic acid?

The InChIKey is PSOIPWIJEJRYHK-UHBYFKDRSA-N. The full InChI is InChI=1S/C48H68N16O14/c65-39(66)27-57-17-18-58(28-40(67)68)21-22-62(30-42(71)72)35(24-60(20-19-57)29-41(69)70)23-33-4-6-34(7-5-33)52-46-54-47(56-48(55-46)61-13-8-49-9-14-61)53-36(45(77)78)3-1-2-12-59(25-37-50-10-15-63(37)31-43(73)74)26-38-51-11-16-64(38)32-44(75)76/h4-7,10-11,15-16,35-36,49H,1-3,8-9,12-14,17-32H2,(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,52,53,54,55,56)/t35?,36-/m0/s1.

What are the key properties of (2S)-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-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]amino]hexanoic acid?

(2S)-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-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]amino]hexanoic acid has a molecular weight of 1093.17 g/mol, XLogP of -1.20, 29 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-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]amino]hexanoic acid is sourced from PubChem (CID 134388469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).