(2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid

C27H25F2N3O5S — CID 118863205

IUPAC(2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid
SMILESC[C@@H](CC1c2c[nH]c3c(=O)n(C)cc(c23)-c2cc(CS(C)(=O)=O)ccc2N1c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C27H25F2N3O5S/c1-14(27(34)35)8-23-18-11-30-25-24(18)19(12-31(2)26(25)33)17-9-15(13-38(3,36)37)4-6-21(17)32(23)22-7-5-16(28)10-20(22)29/h4-7,9-12,14,23,30H,8,13H2,1-3H3,(H,34,35)/t14-,23?/m0/s1
InChIKeyIAGPCORVQVZLDU-JRQMZCAUSA-N
MW541.58 g/mol
LogP4.66
Rot. Bonds6

About (2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid

(2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid (PubChem CID 118863205) has the molecular formula C27H25F2N3O5S and a molecular weight of 541.58 g/mol. Its IUPAC name is (2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid
PubChem CID118863205
Molecular FormulaC27H25F2N3O5S
Molecular Weight541.58 g/mol
Exact Mass541.15
IUPAC Name(2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid
SMILESC[C@@H](CC1c2c[nH]c3c(=O)n(C)cc(c23)-c2cc(CS(C)(=O)=O)ccc2N1c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C27H25F2N3O5S/c1-14(27(34)35)8-23-18-11-30-25-24(18)19(12-31(2)26(25)33)17-9-15(13-38(3,36)37)4-6-21(17)32(23)22-7-5-16(28)10-20(22)29/h4-7,9-12,14,23,30H,8,13H2,1-3H3,(H,34,35)/t14-,23?/m0/s1
InChIKeyIAGPCORVQVZLDU-JRQMZCAUSA-N
XLogP4.66
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid with MolForge

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Related Compounds

8-(2,4-difluorophenyl)-9-(6-hydroxyhexyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863365
8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863419
8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide
CID 118863322
8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863418
15-methyl-4-(methylsulfonylmethyl)-9-(2-phenylethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 86271025
15-methyl-4-(methylsulfonylmethyl)-8-(2-phenylacetyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863429
4-[15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-8-yl]benzonitrile
CID 118863179
ethyl 15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate
CID 118863185
12-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxamide
CID 86271689
15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide
CID 118863433
8-(3-cyclopentylpropanoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863310
8-(2,4-difluoro-3-methylbut-2-enyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863161

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid (CID 118863205) is (2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid is C[C@@H](CC1c2c[nH]c3c(=O)n(C)cc(c23)-c2cc(CS(C)(=O)=O)ccc2N1c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid?
The InChIKey is IAGPCORVQVZLDU-JRQMZCAUSA-N. The full InChI is InChI=1S/C27H25F2N3O5S/c1-14(27(34)35)8-23-18-11-30-25-24(18)19(12-31(2)26(25)33)17-9-15(13-38(3,36)37)4-6-21(17)32(23)22-7-5-16(28)10-20(22)29/h4-7,9-12,14,23,30H,8,13H2,1-3H3,(H,34,35)/t14-,23?/m0/s1.
What are the key properties of (2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid?
(2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid has a molecular weight of 541.58 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118863205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).