2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde

C67H96F9N15O21S — CID 160510911

About 2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde

2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde (PubChem CID 160510911) has the molecular formula C67H96F9N15O21S and a molecular weight of 1650.64 g/mol. Its IUPAC name is 2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160510911
• Molecular Formula: C67H96F9N15O21S
• Molecular Weight: 1650.64 g/mol
• Exact Mass: 1649.65
• IUPAC Name: 2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde
• SMILES: Cc1cc(OCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](CCCCN)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc(C)c1S(=O)(=O)NC(CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=CC(F)(F)F
• InChI: InChI=1S/C61H95N15O18S.C4F6O2.C2HF3O/c1-44-35-48(36-45(2)57(44)95(89,90)71-50(60(87)88)39-68-58(85)46-11-12-51-47(37-46)38-69-76(51)19-6-14-65-61-66-17-18-67-61)94-30-5-10-52(77)63-15-7-28-91-31-33-93-34-32-92-29-8-16-64-59(86)49(9-3-4-13-62)70-53(78)40-72-20-22-73(41-54(79)80)24-26-75(43-56(83)84)27-25-74(23-21-72)42-55(81)82;5-3(6,7)1(11)2(12)4(8,9)10;3-2(4,5)1-6/h11-12,17-18,35-38,49-50,71H,3-10,13-16,19-34,39-43,62H2,1-2H3,(H,63,77)(H,64,86)(H,68,85)(H,70,78)(H,79,80)(H,81,82)(H,83,84)(H,87,88)(H2,65,66,67);;1H/t49-,50?;;/m1../s1
• InChIKey: QTANGUBIYQYDBD-XPVKSMRLSA-N
• XLogP: 1.35
• TPSA: 497.41 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 46
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1650.64
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde (CID 160510911) is 2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde is Cc1cc(OCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](CCCCN)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc(C)c1S(=O)(=O)NC(CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=CC(F)(F)F.

What is the InChIKey of 2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The InChIKey is QTANGUBIYQYDBD-XPVKSMRLSA-N. The full InChI is InChI=1S/C61H95N15O18S.C4F6O2.C2HF3O/c1-44-35-48(36-45(2)57(44)95(89,90)71-50(60(87)88)39-68-58(85)46-11-12-51-47(37-46)38-69-76(51)19-6-14-65-61-66-17-18-67-61)94-30-5-10-52(77)63-15-7-28-91-31-33-93-34-32-92-29-8-16-64-59(86)49(9-3-4-13-62)70-53(78)40-72-20-22-73(41-54(79)80)24-26-75(43-56(83)84)27-25-74(23-21-72)42-55(81)82;5-3(6,7)1(11)2(12)4(8,9)10;3-2(4,5)1-6/h11-12,17-18,35-38,49-50,71H,3-10,13-16,19-34,39-43,62H2,1-2H3,(H,63,77)(H,64,86)(H,68,85)(H,70,78)(H,79,80)(H,81,82)(H,83,84)(H,87,88)(H2,65,66,67);;1H/t49-,50?;;/m1../s1.

What are the key properties of 2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde has a molecular weight of 1650.64 g/mol, XLogP of 1.35, 46 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160510911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).