2-[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-5-(methylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylimino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C66H90F6N14O22S — CID 90928987

About 2-[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-5-(methylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylimino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

2-[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-5-(methylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylimino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 90928987) has the molecular formula C66H90F6N14O22S and a molecular weight of 1577.58 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-5-(methylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylimino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: 2-[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-5-(methylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylimino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 90928987
• Molecular Formula: C66H90F6N14O22S
• Molecular Weight: 1577.58 g/mol
• Exact Mass: 1576.60
• IUPAC Name: 2-[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-5-(methylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylimino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: CNC(=O)CC[C@@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N=C(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C62H90N14O20S.C4F6O2/c1-42-32-45(33-43(2)58(42)97(91,92)71-49(61(89)90)36-68-59(87)47-37-72(4)50-34-44(9-10-46(50)57(47)86)35-69-62-66-15-16-67-62)96-27-5-8-52(78)64-13-6-25-93-28-30-95-31-29-94-26-7-14-65-60(88)48(11-12-51(77)63-3)70-53(79)38-73-17-19-74(39-54(80)81)21-23-76(41-56(84)85)24-22-75(20-18-73)40-55(82)83;5-3(6,7)1(11)2(12)4(8,9)10/h9-10,15-16,32-34,37,48H,5-8,11-14,17-31,35-36,38-41H2,1-4H3,(H,63,77)(H,64,78)(H,65,88)(H,68,87)(H,70,79)(H,80,81)(H,82,83)(H,84,85)(H,89,90)(H2,66,67,69);/t48-;/m1./s1
• InChIKey: LEBCFFPCJKNKNQ-AKZQISGYSA-N
• XLogP: 0.09
• TPSA: 487.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 42
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1577.58
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-5-(methylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylimino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of 2-[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-5-(methylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylimino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 90928987) is 2-[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-5-(methylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylimino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for 2-[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-5-(methylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylimino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for 2-[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-5-(methylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylimino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CNC(=O)CC[C@@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N=C(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-5-(methylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylimino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is LEBCFFPCJKNKNQ-AKZQISGYSA-N. The full InChI is InChI=1S/C62H90N14O20S.C4F6O2/c1-42-32-45(33-43(2)58(42)97(91,92)71-49(61(89)90)36-68-59(87)47-37-72(4)50-34-44(9-10-46(50)57(47)86)35-69-62-66-15-16-67-62)96-27-5-8-52(78)64-13-6-25-93-28-30-95-31-29-94-26-7-14-65-60(88)48(11-12-51(77)63-3)70-53(79)38-73-17-19-74(39-54(80)81)21-23-76(41-56(84)85)24-22-75(20-18-73)40-55(82)83;5-3(6,7)1(11)2(12)4(8,9)10/h9-10,15-16,32-34,37,48H,5-8,11-14,17-31,35-36,38-41H2,1-4H3,(H,63,77)(H,64,78)(H,65,88)(H,68,87)(H,70,79)(H,80,81)(H,82,83)(H,84,85)(H,89,90)(H2,66,67,69);/t48-;/m1./s1.

What are the key properties of 2-[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-5-(methylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylimino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

2-[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-5-(methylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylimino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 1577.58 g/mol, XLogP of 0.09, 42 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-5-(methylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylimino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 90928987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).