(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid

C35H31F3N6O7S — CID 131954241

IUPAC(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
SMILESCN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccnc(F)c5)cc4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21
InChIInChI=1S/C35H31F3N6O7S/c1-43-29-18-39-12-11-25(29)33(46)44(35(43)49)23-6-2-19(3-7-23)14-28(34(47)48)41-32(45)31-26(36)16-22(17-27(31)37)42-52(50,51)24-8-4-20(5-9-24)21-10-13-40-30(38)15-21/h2-10,13,15-17,25,28-29,39,42H,11-12,14,18H2,1H3,(H,41,45)(H,47,48)/t25?,28-,29?/m0/s1
InChIKeyZZBJKNNGPHEHIX-ABPREGFTSA-N
MW736.73 g/mol
LogP3.77
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid (PubChem CID 131954241) has the molecular formula C35H31F3N6O7S and a molecular weight of 736.73 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
PubChem CID131954241
Molecular FormulaC35H31F3N6O7S
Molecular Weight736.73 g/mol
Exact Mass736.19
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
SMILESCN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccnc(F)c5)cc4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21
InChIInChI=1S/C35H31F3N6O7S/c1-43-29-18-39-12-11-25(29)33(46)44(35(43)49)23-6-2-19(3-7-23)14-28(34(47)48)41-32(45)31-26(36)16-22(17-27(31)37)42-52(50,51)24-8-4-20(5-9-24)21-10-13-40-30(38)15-21/h2-10,13,15-17,25,28-29,39,42H,11-12,14,18H2,1H3,(H,41,45)(H,47,48)/t25?,28-,29?/m0/s1
InChIKeyZZBJKNNGPHEHIX-ABPREGFTSA-N
XLogP3.77
TPSA178.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.73
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-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-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid (CID 131954241) is (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid is CN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccnc(F)c5)cc4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The InChIKey is ZZBJKNNGPHEHIX-ABPREGFTSA-N. The full InChI is InChI=1S/C35H31F3N6O7S/c1-43-29-18-39-12-11-25(29)33(46)44(35(43)49)23-6-2-19(3-7-23)14-28(34(47)48)41-32(45)31-26(36)16-22(17-27(31)37)42-52(50,51)24-8-4-20(5-9-24)21-10-13-40-30(38)15-21/h2-10,13,15-17,25,28-29,39,42H,11-12,14,18H2,1H3,(H,41,45)(H,47,48)/t25?,28-,29?/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid has a molecular weight of 736.73 g/mol, XLogP of 3.77, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 131954241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).