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]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

C65H93F6N15O21S — CID 90728528

IUPAC2-[[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]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
SMILESCNC(=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/C61H93N15O19S.C4F6O2/c1-43-34-47(35-44(2)57(43)96(90,91)71-49(60(88)89)38-68-58(86)45-9-11-50-46(36-45)37-69-76(50)18-5-13-65-61-66-16-17-67-61)95-29-4-8-52(78)63-14-6-27-92-30-32-94-33-31-93-28-7-15-64-59(87)48(10-12-51(77)62-3)70-53(79)39-72-19-21-73(40-54(80)81)23-25-75(42-56(84)85)26-24-74(22-20-72)41-55(82)83;5-3(6,7)1(11)2(12)4(8,9)10/h9,11,16-17,34-37,48-49,71H,4-8,10,12-15,18-33,38-42H2,1-3H3,(H,62,77)(H,63,78)(H,64,87)(H,68,86)(H,70,79)(H,80,81)(H,82,83)(H,84,85)(H,88,89)(H2,65,66,67);/t48-,49?;/m1./s1
InChIKeyKFXXTNKQCDDKQG-KEJIYOSYSA-N
MW1566.60 g/mol
LogP-0.00
Rot. Bonds45

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]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-[[2,6-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]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 (PubChem CID 90728528) has the molecular formula C65H93F6N15O21S and a molecular weight of 1566.60 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]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.

Molecular Properties

Compound Name2-[[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]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
PubChem CID90728528
Molecular FormulaC65H93F6N15O21S
Molecular Weight1566.60 g/mol
Exact Mass1565.63
IUPAC Name2-[[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]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
SMILESCNC(=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/C61H93N15O19S.C4F6O2/c1-43-34-47(35-44(2)57(43)96(90,91)71-49(60(88)89)38-68-58(86)45-9-11-50-46(36-45)37-69-76(50)18-5-13-65-61-66-16-17-67-61)95-29-4-8-52(78)63-14-6-27-92-30-32-94-33-31-93-28-7-15-64-59(87)48(10-12-51(77)62-3)70-53(79)39-72-19-21-73(40-54(80)81)23-25-75(42-56(84)85)26-24-74(22-20-72)41-55(82)83;5-3(6,7)1(11)2(12)4(8,9)10/h9,11,16-17,34-37,48-49,71H,4-8,10,12-15,18-33,38-42H2,1-3H3,(H,62,77)(H,63,78)(H,64,87)(H,68,86)(H,70,79)(H,80,81)(H,82,83)(H,84,85)(H,88,89)(H2,65,66,67);/t48-,49?;/m1./s1
InChIKeyKFXXTNKQCDDKQG-KEJIYOSYSA-N
XLogP-0.00
TPSA483.42 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds45
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001566.60
LogP ≤ 5-0.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

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 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]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 with MolForge

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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]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?
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]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 (CID 90728528) 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]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.
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]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?
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]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 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)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 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]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?
The InChIKey is KFXXTNKQCDDKQG-KEJIYOSYSA-N. The full InChI is InChI=1S/C61H93N15O19S.C4F6O2/c1-43-34-47(35-44(2)57(43)96(90,91)71-49(60(88)89)38-68-58(86)45-9-11-50-46(36-45)37-69-76(50)18-5-13-65-61-66-16-17-67-61)95-29-4-8-52(78)63-14-6-27-92-30-32-94-33-31-93-28-7-15-64-59(87)48(10-12-51(77)62-3)70-53(79)39-72-19-21-73(40-54(80)81)23-25-75(42-56(84)85)26-24-74(22-20-72)41-55(82)83;5-3(6,7)1(11)2(12)4(8,9)10/h9,11,16-17,34-37,48-49,71H,4-8,10,12-15,18-33,38-42H2,1-3H3,(H,62,77)(H,63,78)(H,64,87)(H,68,86)(H,70,79)(H,80,81)(H,82,83)(H,84,85)(H,88,89)(H2,65,66,67);/t48-,49?;/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]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-[[2,6-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]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 has a molecular weight of 1566.60 g/mol, XLogP of -0.00, 45 rotatable bonds, 12 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]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 is sourced from PubChem (CID 90728528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).