2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C49H75N13O16 — CID 138526727

About 2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 138526727) has the molecular formula C49H75N13O16 and a molecular weight of 1102.21 g/mol. Its IUPAC name is 2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 138526727
• Molecular Formula: C49H75N13O16
• Molecular Weight: 1102.21 g/mol
• Exact Mass: 1101.55
• IUPAC Name: 2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCCCCN(Cc1ccc(OCC2=CN(CCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)NN2)cc1)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C49H75N13O16/c63-41(51-15-4-3-7-38(47(73)74)53-49(77)54-39(48(75)76)13-14-43(65)66)8-2-1-5-18-60(29-40-50-17-20-61(40)33-46(71)72)27-35-9-11-37(12-10-35)78-34-36-28-62(56-55-36)19-6-16-52-42(64)30-57-21-23-58(31-44(67)68)25-26-59(24-22-57)32-45(69)70/h9-12,17,20,28,38-39,55-56H,1-8,13-16,18-19,21-27,29-34H2,(H,51,63)(H,52,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H2,53,54,77)
• InChIKey: RITZZNNBEQXEMS-UHFFFAOYSA-N
• XLogP: -0.97
• TPSA: 390.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.21
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 138526727) is 2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCCCCN(Cc1ccc(OCC2=CN(CCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)NN2)cc1)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is RITZZNNBEQXEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H75N13O16/c63-41(51-15-4-3-7-38(47(73)74)53-49(77)54-39(48(75)76)13-14-43(65)66)8-2-1-5-18-60(29-40-50-17-20-61(40)33-46(71)72)27-35-9-11-37(12-10-35)78-34-36-28-62(56-55-36)19-6-16-52-42(64)30-57-21-23-58(31-44(67)68)25-26-59(24-22-57)32-45(69)70/h9-12,17,20,28,38-39,55-56H,1-8,13-16,18-19,21-27,29-34H2,(H,51,63)(H,52,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H2,53,54,77).

What are the key properties of 2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1102.21 g/mol, XLogP of -0.97, 37 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 138526727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).