1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic acid

C67H97F6N15O22S — CID 91142709

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic 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)NC(CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)O)c(C)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C63H97N15O20S.C4F6O2/c1-45-36-49(37-46(2)59(45)99(92,93)73-51(62(90)91)40-70-60(88)47-9-11-52-48(38-47)39-71-78(52)19-5-13-67-63-68-16-17-69-63)98-30-4-8-53(79)64-14-6-28-95-32-34-97-35-33-96-29-7-15-66-61(89)50(10-12-54(80)65-18-31-94-3)72-55(81)41-74-20-22-75(42-56(82)83)24-26-77(44-58(86)87)27-25-76(23-21-74)43-57(84)85;5-3(6,7)1(11)2(12)4(8,9)10/h9,11,16-17,36-39,50-51,73H,4-8,10,12-15,18-35,40-44H2,1-3H3,(H,64,79)(H,65,80)(H,66,89)(H,70,88)(H,72,81)(H,82,83)(H,84,85)(H,86,87)(H,90,91)(H2,67,68,69);/t50-,51?;/m1./s1
InChIKeyNATOARKTJSBGMK-ZRHMQOMISA-N
MW1610.65 g/mol
LogP0.01
Rot. Bonds48

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic acid

1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic acid (PubChem CID 91142709) has the molecular formula C67H97F6N15O22S and a molecular weight of 1610.65 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic acid
PubChem CID91142709
Molecular FormulaC67H97F6N15O22S
Molecular Weight1610.65 g/mol
Exact Mass1609.66
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic 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)NC(CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)O)c(C)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C63H97N15O20S.C4F6O2/c1-45-36-49(37-46(2)59(45)99(92,93)73-51(62(90)91)40-70-60(88)47-9-11-52-48(38-47)39-71-78(52)19-5-13-67-63-68-16-17-69-63)98-30-4-8-53(79)64-14-6-28-95-32-34-97-35-33-96-29-7-15-66-61(89)50(10-12-54(80)65-18-31-94-3)72-55(81)41-74-20-22-75(42-56(82)83)24-26-77(44-58(86)87)27-25-76(23-21-74)43-57(84)85;5-3(6,7)1(11)2(12)4(8,9)10/h9,11,16-17,36-39,50-51,73H,4-8,10,12-15,18-35,40-44H2,1-3H3,(H,64,79)(H,65,80)(H,66,89)(H,70,88)(H,72,81)(H,82,83)(H,84,85)(H,86,87)(H,90,91)(H2,67,68,69);/t50-,51?;/m1./s1
InChIKeyNATOARKTJSBGMK-ZRHMQOMISA-N
XLogP0.01
TPSA492.65 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds48
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001610.65
LogP ≤ 50.01
H-Bond Donors ≤ 512
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'}

Analyze 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic 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-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic acid?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic acid (CID 91142709) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic acid.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic acid?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic 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)NC(CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)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-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic acid?
The InChIKey is NATOARKTJSBGMK-ZRHMQOMISA-N. The full InChI is InChI=1S/C63H97N15O20S.C4F6O2/c1-45-36-49(37-46(2)59(45)99(92,93)73-51(62(90)91)40-70-60(88)47-9-11-52-48(38-47)39-71-78(52)19-5-13-67-63-68-16-17-69-63)98-30-4-8-53(79)64-14-6-28-95-32-34-97-35-33-96-29-7-15-66-61(89)50(10-12-54(80)65-18-31-94-3)72-55(81)41-74-20-22-75(42-56(82)83)24-26-77(44-58(86)87)27-25-76(23-21-74)43-57(84)85;5-3(6,7)1(11)2(12)4(8,9)10/h9,11,16-17,36-39,50-51,73H,4-8,10,12-15,18-35,40-44H2,1-3H3,(H,64,79)(H,65,80)(H,66,89)(H,70,88)(H,72,81)(H,82,83)(H,84,85)(H,86,87)(H,90,91)(H2,67,68,69);/t50-,51?;/m1./s1.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic acid?
1,1,1,4,4,4-hexafluorobutane-2,3-dione;3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic acid has a molecular weight of 1610.65 g/mol, XLogP of 0.01, 48 rotatable bonds, 12 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-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-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]sulfonylamino]propanoic acid is sourced from PubChem (CID 91142709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).