(2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid

C26H23F2N5O7S — CID 131953805

IUPAC(2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid
SMILESCN1CCC(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccncc4)cc3F)C(=O)O)cc2)C1=O
InChIInChI=1S/C26H23F2N5O7S/c1-32-11-8-22(34)33(26(32)38)17-4-2-15(3-5-17)12-21(25(36)37)30-24(35)23-19(27)13-16(14-20(23)28)31-41(39,40)18-6-9-29-10-7-18/h2-7,9-10,13-14,21,31H,8,11-12H2,1H3,(H,30,35)(H,36,37)/t21-/m0/s1
InChIKeyPRFDOTZHDHAYSJ-NRFANRHFSA-N
MW587.56 g/mol
LogP2.37
Rot. Bonds9

About (2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid

(2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid (PubChem CID 131953805) has the molecular formula C26H23F2N5O7S and a molecular weight of 587.56 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid
PubChem CID131953805
Molecular FormulaC26H23F2N5O7S
Molecular Weight587.56 g/mol
Exact Mass587.13
IUPAC Name(2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid
SMILESCN1CCC(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccncc4)cc3F)C(=O)O)cc2)C1=O
InChIInChI=1S/C26H23F2N5O7S/c1-32-11-8-22(34)33(26(32)38)17-4-2-15(3-5-17)12-21(25(36)37)30-24(35)23-19(27)13-16(14-20(23)28)31-41(39,40)18-6-9-29-10-7-18/h2-7,9-10,13-14,21,31H,8,11-12H2,1H3,(H,30,35)(H,36,37)/t21-/m0/s1
InChIKeyPRFDOTZHDHAYSJ-NRFANRHFSA-N
XLogP2.37
TPSA166.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.56
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid (CID 131953805) is (2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid is CN1CCC(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccncc4)cc3F)C(=O)O)cc2)C1=O.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid?
The InChIKey is PRFDOTZHDHAYSJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23F2N5O7S/c1-32-11-8-22(34)33(26(32)38)17-4-2-15(3-5-17)12-21(25(36)37)30-24(35)23-19(27)13-16(14-20(23)28)31-41(39,40)18-6-9-29-10-7-18/h2-7,9-10,13-14,21,31H,8,11-12H2,1H3,(H,30,35)(H,36,37)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid has a molecular weight of 587.56 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 131953805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).