3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride

C66H75ClF7N9O14 — CID 159605452

IUPAC3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1F.COC(=O)CCN.COC(=O)CCNC(=O)c1ccc(CN)c(F)c1.Cl.[C-]#[N+]c1ccc(C(=O)NCCC(=O)OC)cc1F.[C-]#[N+]c1ccc(C(=O)O)cc1F.[H][H]
InChIInChI=1S/C30H33F4N3O4.C12H11FN2O3.C12H15FN2O3.C8H4FNO2.C4H9NO2.ClH.H2/c1-28(2,3)21-9-12-29(13-10-21)36-25(18-5-4-6-22(15-18)30(32,33)34)27(41)37(29)17-20-8-7-19(16-23(20)31)26(40)35-14-11-24(38)39;1-14-10-4-3-8(7-9(10)13)12(17)15-6-5-11(16)18-2;1-18-11(16)4-5-15-12(17)8-2-3-9(7-14)10(13)6-8;1-10-7-3-2-5(8(11)12)4-6(7)9;1-7-4(6)2-3-5;;/h4-8,15-16,21H,9-14,17H2,1-3H3,(H,35,40)(H,38,39);3-4,7H,5-6H2,2H3,(H,15,17);2-3,6H,4-5,7,14H2,1H3,(H,15,17);2-4H,(H,11,12);2-3,5H2,1H3;2*1H
InChIKeyKJWMEPOQVMEMKI-UHFFFAOYSA-N
MW1386.81 g/mol
LogP10.31
Rot. Bonds19

About 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride

3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride (PubChem CID 159605452) has the molecular formula C66H75ClF7N9O14 and a molecular weight of 1386.81 g/mol. Its IUPAC name is 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride.

Molecular Properties

Compound Name3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride
PubChem CID159605452
Molecular FormulaC66H75ClF7N9O14
Molecular Weight1386.81 g/mol
Exact Mass1385.50
IUPAC Name3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1F.COC(=O)CCN.COC(=O)CCNC(=O)c1ccc(CN)c(F)c1.Cl.[C-]#[N+]c1ccc(C(=O)NCCC(=O)OC)cc1F.[C-]#[N+]c1ccc(C(=O)O)cc1F.[H][H]
InChIInChI=1S/C30H33F4N3O4.C12H11FN2O3.C12H15FN2O3.C8H4FNO2.C4H9NO2.ClH.H2/c1-28(2,3)21-9-12-29(13-10-21)36-25(18-5-4-6-22(15-18)30(32,33)34)27(41)37(29)17-20-8-7-19(16-23(20)31)26(40)35-14-11-24(38)39;1-14-10-4-3-8(7-9(10)13)12(17)15-6-5-11(16)18-2;1-18-11(16)4-5-15-12(17)8-2-3-9(7-14)10(13)6-8;1-10-7-3-2-5(8(11)12)4-6(7)9;1-7-4(6)2-3-5;;/h4-8,15-16,21H,9-14,17H2,1-3H3,(H,35,40)(H,38,39);3-4,7H,5-6H2,2H3,(H,15,17);2-3,6H,4-5,7,14H2,1H3,(H,15,17);2-4H,(H,11,12);2-3,5H2,1H3;2*1H
InChIKeyKJWMEPOQVMEMKI-UHFFFAOYSA-N
XLogP10.31
TPSA334.23 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001386.81
LogP ≤ 510.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride?
The IUPAC name of 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride (CID 159605452) is 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride.
What is the SMILES notation for 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride?
The canonical SMILES for 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride is CC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1F.COC(=O)CCN.COC(=O)CCNC(=O)c1ccc(CN)c(F)c1.Cl.[C-]#[N+]c1ccc(C(=O)NCCC(=O)OC)cc1F.[C-]#[N+]c1ccc(C(=O)O)cc1F.[H][H].
What is the InChIKey of 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride?
The InChIKey is KJWMEPOQVMEMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4N3O4.C12H11FN2O3.C12H15FN2O3.C8H4FNO2.C4H9NO2.ClH.H2/c1-28(2,3)21-9-12-29(13-10-21)36-25(18-5-4-6-22(15-18)30(32,33)34)27(41)37(29)17-20-8-7-19(16-23(20)31)26(40)35-14-11-24(38)39;1-14-10-4-3-8(7-9(10)13)12(17)15-6-5-11(16)18-2;1-18-11(16)4-5-15-12(17)8-2-3-9(7-14)10(13)6-8;1-10-7-3-2-5(8(11)12)4-6(7)9;1-7-4(6)2-3-5;;/h4-8,15-16,21H,9-14,17H2,1-3H3,(H,35,40)(H,38,39);3-4,7H,5-6H2,2H3,(H,15,17);2-3,6H,4-5,7,14H2,1H3,(H,15,17);2-4H,(H,11,12);2-3,5H2,1H3;2*1H.
What are the key properties of 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride?
3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride has a molecular weight of 1386.81 g/mol, XLogP of 10.31, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride is sourced from PubChem (CID 159605452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).