tert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride

C72H99ClF2N6O9 — CID 158906860

IUPACtert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)CCN.CC(C)[C@H](c1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2.CC(C)[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2.Cl
InChIInChI=1S/C36H48FN3O4.C29H35FN2O3.C7H15NO2.ClH/c1-23(2)31(25-9-11-26(12-10-25)32(42)38-22-19-29(41)44-35(6,7)8)40-33(43)30(24-13-15-28(37)16-14-24)39-36(40)20-17-27(18-21-36)34(3,4)5;1-18(2)25(20-6-8-21(9-7-20)27(34)35)32-26(33)24(19-10-12-23(30)13-11-19)31-29(32)16-14-22(15-17-29)28(3,4)5;1-7(2,3)10-6(9)4-5-8;/h9-16,23,27,31H,17-22H2,1-8H3,(H,38,42);6-13,18,22,25H,14-17H2,1-5H3,(H,34,35);4-5,8H2,1-3H3;1H/t27?,31-,36?;22?,25-,29?;;/m11../s1
InChIKeyPVXAFERYCPKZCW-FXTOHFRJSA-N
MW1266.07 g/mol
LogP14.83
Rot. Bonds15

About tert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride

tert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride (PubChem CID 158906860) has the molecular formula C72H99ClF2N6O9 and a molecular weight of 1266.07 g/mol. Its IUPAC name is tert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride
PubChem CID158906860
Molecular FormulaC72H99ClF2N6O9
Molecular Weight1266.07 g/mol
Exact Mass1264.71
IUPAC Nametert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)CCN.CC(C)[C@H](c1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2.CC(C)[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2.Cl
InChIInChI=1S/C36H48FN3O4.C29H35FN2O3.C7H15NO2.ClH/c1-23(2)31(25-9-11-26(12-10-25)32(42)38-22-19-29(41)44-35(6,7)8)40-33(43)30(24-13-15-28(37)16-14-24)39-36(40)20-17-27(18-21-36)34(3,4)5;1-18(2)25(20-6-8-21(9-7-20)27(34)35)32-26(33)24(19-10-12-23(30)13-11-19)31-29(32)16-14-22(15-17-29)28(3,4)5;1-7(2,3)10-6(9)4-5-8;/h9-16,23,27,31H,17-22H2,1-8H3,(H,38,42);6-13,18,22,25H,14-17H2,1-5H3,(H,34,35);4-5,8H2,1-3H3;1H/t27?,31-,36?;22?,25-,29?;;/m11../s1
InChIKeyPVXAFERYCPKZCW-FXTOHFRJSA-N
XLogP14.83
TPSA210.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.07
LogP ≤ 514.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

3-[[4-[2-[8-Tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid
CID 58352766
4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid
CID 58352779
4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid
CID 58353428
3-[[4-[1-[8-Tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid
CID 58353441
4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
CID 58353833
4-[1-[8-Tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid
CID 68243765
4-[1-[8-Tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid
CID 76730130
3-[[4-[[8-Tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid
CID 90937756
3-[[4-[1-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid
CID 91381347
3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid
CID 143970739
4-Benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one;4-[(4-butanoylphenyl)methyl]-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one;tert-butyl 3-aminopropanoate;8-tert-butyl-4-[[4-(5,5-dimethylhexanoyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one;tris(carbon dioxide);deuterioethane;hydrochloride
CID 157259994
4-Benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one;4-[(4-butanoylphenyl)methyl]-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one;tert-butyl 3-aminopropanoate;8-tert-butyl-4-[[4-(5,5-dimethylhexanoyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one;tris(carbon dioxide);hydrochloride
CID 157522031

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride?
The IUPAC name of tert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride (CID 158906860) is tert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride.
What is the SMILES notation for tert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride?
The canonical SMILES for tert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride is CC(C)(C)OC(=O)CCN.CC(C)[C@H](c1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2.CC(C)[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2.Cl.
What is the InChIKey of tert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride?
The InChIKey is PVXAFERYCPKZCW-FXTOHFRJSA-N. The full InChI is InChI=1S/C36H48FN3O4.C29H35FN2O3.C7H15NO2.ClH/c1-23(2)31(25-9-11-26(12-10-25)32(42)38-22-19-29(41)44-35(6,7)8)40-33(43)30(24-13-15-28(37)16-14-24)39-36(40)20-17-27(18-21-36)34(3,4)5;1-18(2)25(20-6-8-21(9-7-20)27(34)35)32-26(33)24(19-10-12-23(30)13-11-19)31-29(32)16-14-22(15-17-29)28(3,4)5;1-7(2,3)10-6(9)4-5-8;/h9-16,23,27,31H,17-22H2,1-8H3,(H,38,42);6-13,18,22,25H,14-17H2,1-5H3,(H,34,35);4-5,8H2,1-3H3;1H/t27?,31-,36?;22?,25-,29?;;/m11../s1.
What are the key properties of tert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride?
tert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride has a molecular weight of 1266.07 g/mol, XLogP of 14.83, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride is sourced from PubChem (CID 158906860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).