(3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate

C80H98F8N6O8 — CID 175781145

IUPAC(3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN2CC3(CCC3)C2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cc(C)cc2C)cc(C)c1F.Cc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3cc(CCN4CC5(CCC5)C4)c(C(F)(F)F)cc3=O)c2)c(C)c1
InChIInChI=1S/C41H51F4N3O4.C39H47F4N3O4/c1-8-52-36(50)20-33(31-18-30(17-28(7)38(31)42)37-26(5)15-25(4)16-27(37)6)46-39(51)34(14-24(2)3)48-21-29(32(19-35(48)49)41(43,44)45)10-13-47-22-40(23-47)11-9-12-40;1-22(2)12-32(46-19-27(30(17-33(46)47)39(41,42)43)8-11-45-20-38(21-45)9-7-10-38)37(50)44-31(18-34(48)49)29-16-28(15-26(6)36(29)40)35-24(4)13-23(3)14-25(35)5/h15-19,21,24,33-34H,8-14,20,22-23H2,1-7H3,(H,46,51);13-17,19,22,31-32H,7-12,18,20-21H2,1-6H3,(H,44,50)(H,48,49)/t33-,34?;31-,32?/m00/s1
InChIKeyAXNFKHYOUMJYEW-NBXVPENESA-N
MW1423.68 g/mol
LogP16.19
Rot. Bonds25

About (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate

(3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate (PubChem CID 175781145) has the molecular formula C80H98F8N6O8 and a molecular weight of 1423.68 g/mol. Its IUPAC name is (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate.

Molecular Properties

Compound Name(3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate
PubChem CID175781145
Molecular FormulaC80H98F8N6O8
Molecular Weight1423.68 g/mol
Exact Mass1422.73
IUPAC Name(3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN2CC3(CCC3)C2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cc(C)cc2C)cc(C)c1F.Cc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3cc(CCN4CC5(CCC5)C4)c(C(F)(F)F)cc3=O)c2)c(C)c1
InChIInChI=1S/C41H51F4N3O4.C39H47F4N3O4/c1-8-52-36(50)20-33(31-18-30(17-28(7)38(31)42)37-26(5)15-25(4)16-27(37)6)46-39(51)34(14-24(2)3)48-21-29(32(19-35(48)49)41(43,44)45)10-13-47-22-40(23-47)11-9-12-40;1-22(2)12-32(46-19-27(30(17-33(46)47)39(41,42)43)8-11-45-20-38(21-45)9-7-10-38)37(50)44-31(18-34(48)49)29-16-28(15-26(6)36(29)40)35-24(4)13-23(3)14-25(35)5/h15-19,21,24,33-34H,8-14,20,22-23H2,1-7H3,(H,46,51);13-17,19,22,31-32H,7-12,18,20-21H2,1-6H3,(H,44,50)(H,48,49)/t33-,34?;31-,32?/m00/s1
InChIKeyAXNFKHYOUMJYEW-NBXVPENESA-N
XLogP16.19
TPSA172.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.68
LogP ≤ 516.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate?
The IUPAC name of (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate (CID 175781145) is (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate.
What is the SMILES notation for (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate?
The canonical SMILES for (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate is CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN2CC3(CCC3)C2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cc(C)cc2C)cc(C)c1F.Cc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3cc(CCN4CC5(CCC5)C4)c(C(F)(F)F)cc3=O)c2)c(C)c1.
What is the InChIKey of (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate?
The InChIKey is AXNFKHYOUMJYEW-NBXVPENESA-N. The full InChI is InChI=1S/C41H51F4N3O4.C39H47F4N3O4/c1-8-52-36(50)20-33(31-18-30(17-28(7)38(31)42)37-26(5)15-25(4)16-27(37)6)46-39(51)34(14-24(2)3)48-21-29(32(19-35(48)49)41(43,44)45)10-13-47-22-40(23-47)11-9-12-40;1-22(2)12-32(46-19-27(30(17-33(46)47)39(41,42)43)8-11-45-20-38(21-45)9-7-10-38)37(50)44-31(18-34(48)49)29-16-28(15-26(6)36(29)40)35-24(4)13-23(3)14-25(35)5/h15-19,21,24,33-34H,8-14,20,22-23H2,1-7H3,(H,46,51);13-17,19,22,31-32H,7-12,18,20-21H2,1-6H3,(H,44,50)(H,48,49)/t33-,34?;31-,32?/m00/s1.
What are the key properties of (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate?
(3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate has a molecular weight of 1423.68 g/mol, XLogP of 16.19, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate is sourced from PubChem (CID 175781145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).