(2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid

C35H31F2N7O7S — CID 131954247

IUPAC(2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(N5C(=O)C6C(N=CN6C)N(C)C5=O)cc4)C(=O)O)c(F)c3)cc2)ccn1
InChIInChI=1S/C35H31F2N7O7S/c1-19-14-22(12-13-38-19)21-6-10-25(11-7-21)52(50,51)41-23-16-26(36)29(27(37)17-23)32(45)40-28(34(47)48)15-20-4-8-24(9-5-20)44-33(46)30-31(39-18-42(30)2)43(3)35(44)49/h4-14,16-18,28,30-31,41H,15H2,1-3H3,(H,40,45)(H,47,48)/t28-,30?,31?/m0/s1
InChIKeyMOBZFMCIIJMVAT-LWLMPLTMSA-N
MW731.74 g/mol
LogP3.63
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid (PubChem CID 131954247) has the molecular formula C35H31F2N7O7S and a molecular weight of 731.74 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid
PubChem CID131954247
Molecular FormulaC35H31F2N7O7S
Molecular Weight731.74 g/mol
Exact Mass731.20
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(N5C(=O)C6C(N=CN6C)N(C)C5=O)cc4)C(=O)O)c(F)c3)cc2)ccn1
InChIInChI=1S/C35H31F2N7O7S/c1-19-14-22(12-13-38-19)21-6-10-25(11-7-21)52(50,51)41-23-16-26(36)29(27(37)17-23)32(45)40-28(34(47)48)15-20-4-8-24(9-5-20)44-33(46)30-31(39-18-42(30)2)43(3)35(44)49/h4-14,16-18,28,30-31,41H,15H2,1-3H3,(H,40,45)(H,47,48)/t28-,30?,31?/m0/s1
InChIKeyMOBZFMCIIJMVAT-LWLMPLTMSA-N
XLogP3.63
TPSA181.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.74
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-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-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid (CID 131954247) is (2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid is Cc1cc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(N5C(=O)C6C(N=CN6C)N(C)C5=O)cc4)C(=O)O)c(F)c3)cc2)ccn1.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid?
The InChIKey is MOBZFMCIIJMVAT-LWLMPLTMSA-N. The full InChI is InChI=1S/C35H31F2N7O7S/c1-19-14-22(12-13-38-19)21-6-10-25(11-7-21)52(50,51)41-23-16-26(36)29(27(37)17-23)32(45)40-28(34(47)48)15-20-4-8-24(9-5-20)44-33(46)30-31(39-18-42(30)2)43(3)35(44)49/h4-14,16-18,28,30-31,41H,15H2,1-3H3,(H,40,45)(H,47,48)/t28-,30?,31?/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid has a molecular weight of 731.74 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 131954247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).