1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid

C68H94F6N14O23S — CID 90808016

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid
SMILESCOCCNC(=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
InChIInChI=1S/C64H94N14O21S.C4F6O2/c1-44-34-47(35-45(2)60(44)100(93,94)73-51(63(91)92)38-70-61(89)49-39-74(3)52-36-46(9-10-48(52)59(49)88)37-71-64-68-15-16-69-64)99-28-5-8-53(79)65-13-6-26-96-30-32-98-33-31-97-27-7-14-67-62(90)50(11-12-54(80)66-17-29-95-4)72-55(81)40-75-18-20-76(41-56(82)83)22-24-78(43-58(86)87)25-23-77(21-19-75)42-57(84)85;5-3(6,7)1(11)2(12)4(8,9)10/h9-10,15-16,34-36,39,50H,5-8,11-14,17-33,37-38,40-43H2,1-4H3,(H,65,79)(H,66,80)(H,67,90)(H,70,89)(H,72,81)(H,82,83)(H,84,85)(H,86,87)(H,91,92)(H2,68,69,71);/t50-;/m1./s1
InChIKeyOFTDYMGOSRJAIQ-VDKVIGKMSA-N
MW1621.63 g/mol
LogP0.11
Rot. Bonds45

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid

1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid (PubChem CID 90808016) has the molecular formula C68H94F6N14O23S and a molecular weight of 1621.63 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid
PubChem CID90808016
Molecular FormulaC68H94F6N14O23S
Molecular Weight1621.63 g/mol
Exact Mass1620.62
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid
SMILESCOCCNC(=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
InChIInChI=1S/C64H94N14O21S.C4F6O2/c1-44-34-47(35-45(2)60(44)100(93,94)73-51(63(91)92)38-70-61(89)49-39-74(3)52-36-46(9-10-48(52)59(49)88)37-71-64-68-15-16-69-64)99-28-5-8-53(79)65-13-6-26-96-30-32-98-33-31-97-27-7-14-67-62(90)50(11-12-54(80)66-17-29-95-4)72-55(81)40-75-18-20-76(41-56(82)83)22-24-78(43-58(86)87)25-23-77(21-19-75)42-57(84)85;5-3(6,7)1(11)2(12)4(8,9)10/h9-10,15-16,34-36,39,50H,5-8,11-14,17-33,37-38,40-43H2,1-4H3,(H,65,79)(H,66,80)(H,67,90)(H,70,89)(H,72,81)(H,82,83)(H,84,85)(H,86,87)(H,91,92)(H2,68,69,71);/t50-;/m1./s1
InChIKeyOFTDYMGOSRJAIQ-VDKVIGKMSA-N
XLogP0.11
TPSA497.16 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds45
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001621.63
LogP ≤ 50.11
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

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'}

Analyze 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid (CID 90808016) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid is COCCNC(=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 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid?
The InChIKey is OFTDYMGOSRJAIQ-VDKVIGKMSA-N. The full InChI is InChI=1S/C64H94N14O21S.C4F6O2/c1-44-34-47(35-45(2)60(44)100(93,94)73-51(63(91)92)38-70-61(89)49-39-74(3)52-36-46(9-10-48(52)59(49)88)37-71-64-68-15-16-69-64)99-28-5-8-53(79)65-13-6-26-96-30-32-98-33-31-97-27-7-14-67-62(90)50(11-12-54(80)66-17-29-95-4)72-55(81)40-75-18-20-76(41-56(82)83)22-24-78(43-58(86)87)25-23-77(21-19-75)42-57(84)85;5-3(6,7)1(11)2(12)4(8,9)10/h9-10,15-16,34-36,39,50H,5-8,11-14,17-33,37-38,40-43H2,1-4H3,(H,65,79)(H,66,80)(H,67,90)(H,70,89)(H,72,81)(H,82,83)(H,84,85)(H,86,87)(H,91,92)(H2,68,69,71);/t50-;/m1./s1.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid?
1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid has a molecular weight of 1621.63 g/mol, XLogP of 0.11, 45 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-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]-2,6-dimethylphenyl]sulfonyliminopropanoic acid is sourced from PubChem (CID 90808016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).