trisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate

C53H54F3N7Na3O19PS2 — CID 57405190

IUPACtrisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate
SMILESC[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)c1cccc2c1C(=O)OC21c2ccc(N)c(S(=O)(=O)[O-])c2Oc2c1ccc(N)c2S(=O)(=O)[O-])c1cccc(C(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C53H57F3N7O19PS2.3Na/c1-29(30-7-5-8-31(25-30)49(67)68)61-27-33(64)28-83(70,71)24-4-2-3-17-59-47(65)34-12-11-32(52(62-63-52)53(54,55)56)26-41(34)80-23-22-79-21-20-78-19-18-60-48(66)35-9-6-10-36-42(35)50(69)82-51(36)37-13-15-39(57)45(84(72,73)74)43(37)81-44-38(51)14-16-40(58)46(44)85(75,76)77;;;/h5-16,25-26,29,33,61,64H,2-4,17-24,27-28,57-58H2,1H3,(H,59,65)(H,60,66)(H,67,68)(H,70,71)(H,72,73,74)(H,75,76,77);;;/q;3*+1/p-3/t29-,33+;;;/m1.../s1
InChIKeyWFSZZLIFWOPDBG-NMECAUGISA-K
MW1314.12 g/mol
LogP-5.49
Rot. Bonds28

About trisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate

trisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate (PubChem CID 57405190) has the molecular formula C53H54F3N7Na3O19PS2 and a molecular weight of 1314.12 g/mol. Its IUPAC name is trisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate.

Molecular Properties

Compound Nametrisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate
PubChem CID57405190
Molecular FormulaC53H54F3N7Na3O19PS2
Molecular Weight1314.12 g/mol
Exact Mass1313.23
IUPAC Nametrisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate
SMILESC[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)c1cccc2c1C(=O)OC21c2ccc(N)c(S(=O)(=O)[O-])c2Oc2c1ccc(N)c2S(=O)(=O)[O-])c1cccc(C(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C53H57F3N7O19PS2.3Na/c1-29(30-7-5-8-31(25-30)49(67)68)61-27-33(64)28-83(70,71)24-4-2-3-17-59-47(65)34-12-11-32(52(62-63-52)53(54,55)56)26-41(34)80-23-22-79-21-20-78-19-18-60-48(66)35-9-6-10-36-42(35)50(69)82-51(36)37-13-15-39(57)45(84(72,73)74)43(37)81-44-38(51)14-16-40(58)46(44)85(75,76)77;;;/h5-16,25-26,29,33,61,64H,2-4,17-24,27-28,57-58H2,1H3,(H,59,65)(H,60,66)(H,67,68)(H,70,71)(H,72,73,74)(H,75,76,77);;;/q;3*+1/p-3/t29-,33+;;;/m1.../s1
InChIKeyWFSZZLIFWOPDBG-NMECAUGISA-K
XLogP-5.49
TPSA422.27 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001314.12
LogP ≤ 5-5.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze trisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate?
The IUPAC name of trisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate (CID 57405190) is trisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate.
What is the SMILES notation for trisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate?
The canonical SMILES for trisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate is C[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)c1cccc2c1C(=O)OC21c2ccc(N)c(S(=O)(=O)[O-])c2Oc2c1ccc(N)c2S(=O)(=O)[O-])c1cccc(C(=O)[O-])c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate?
The InChIKey is WFSZZLIFWOPDBG-NMECAUGISA-K. The full InChI is InChI=1S/C53H57F3N7O19PS2.3Na/c1-29(30-7-5-8-31(25-30)49(67)68)61-27-33(64)28-83(70,71)24-4-2-3-17-59-47(65)34-12-11-32(52(62-63-52)53(54,55)56)26-41(34)80-23-22-79-21-20-78-19-18-60-48(66)35-9-6-10-36-42(35)50(69)82-51(36)37-13-15-39(57)45(84(72,73)74)43(37)81-44-38(51)14-16-40(58)46(44)85(75,76)77;;;/h5-16,25-26,29,33,61,64H,2-4,17-24,27-28,57-58H2,1H3,(H,59,65)(H,60,66)(H,67,68)(H,70,71)(H,72,73,74)(H,75,76,77);;;/q;3*+1/p-3/t29-,33+;;;/m1.../s1.
What are the key properties of trisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate?
trisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate has a molecular weight of 1314.12 g/mol, XLogP of -5.49, 28 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-[(1R)-1-[[(2S)-3-[5-[[2-[2-[2-[2-[(3',6'-diamino-3-oxo-4',5'-disulfonatospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoate is sourced from PubChem (CID 57405190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).