(2S)-2-[[2-fluoro-4-(pyridin-4-ylsulfonylamino)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

C29H29FN6O7S — CID 131954216

IUPAC(2S)-2-[[2-fluoro-4-(pyridin-4-ylsulfonylamino)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)c3ccc(NS(=O)(=O)c4ccncc4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21
InChIInChI=1S/C29H29FN6O7S/c1-35-25-16-32-13-10-22(25)27(38)36(29(35)41)19-5-2-17(3-6-19)14-24(28(39)40)33-26(37)21-7-4-18(15-23(21)30)34-44(42,43)20-8-11-31-12-9-20/h2-9,11-12,15,22,24-25,32,34H,10,13-14,16H2,1H3,(H,33,37)(H,39,40)/t22?,24-,25?/m0/s1
InChIKeyBEBUNNXLTGLJFO-JYNIAERNSA-N
MW624.65 g/mol
LogP1.82
Rot. Bonds9

About (2S)-2-[[2-fluoro-4-(pyridin-4-ylsulfonylamino)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-fluoro-4-(pyridin-4-ylsulfonylamino)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 131954216) has the molecular formula C29H29FN6O7S and a molecular weight of 624.65 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-4-(pyridin-4-ylsulfonylamino)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-fluoro-4-(pyridin-4-ylsulfonylamino)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 CID131954216
Molecular FormulaC29H29FN6O7S
Molecular Weight624.65 g/mol
Exact Mass624.18
IUPAC Name(2S)-2-[[2-fluoro-4-(pyridin-4-ylsulfonylamino)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)c3ccc(NS(=O)(=O)c4ccncc4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21
InChIInChI=1S/C29H29FN6O7S/c1-35-25-16-32-13-10-22(25)27(38)36(29(35)41)19-5-2-17(3-6-19)14-24(28(39)40)33-26(37)21-7-4-18(15-23(21)30)34-44(42,43)20-8-11-31-12-9-20/h2-9,11-12,15,22,24-25,32,34H,10,13-14,16H2,1H3,(H,33,37)(H,39,40)/t22?,24-,25?/m0/s1
InChIKeyBEBUNNXLTGLJFO-JYNIAERNSA-N
XLogP1.82
TPSA178.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.65
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-fluoro-4-(pyridin-4-ylsulfonylamino)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-fluoro-4-(pyridin-4-ylsulfonylamino)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-fluoro-4-(pyridin-4-ylsulfonylamino)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 131954216) is (2S)-2-[[2-fluoro-4-(pyridin-4-ylsulfonylamino)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-fluoro-4-(pyridin-4-ylsulfonylamino)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-fluoro-4-(pyridin-4-ylsulfonylamino)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)c3ccc(NS(=O)(=O)c4ccncc4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21.
What is the InChIKey of (2S)-2-[[2-fluoro-4-(pyridin-4-ylsulfonylamino)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 BEBUNNXLTGLJFO-JYNIAERNSA-N. The full InChI is InChI=1S/C29H29FN6O7S/c1-35-25-16-32-13-10-22(25)27(38)36(29(35)41)19-5-2-17(3-6-19)14-24(28(39)40)33-26(37)21-7-4-18(15-23(21)30)34-44(42,43)20-8-11-31-12-9-20/h2-9,11-12,15,22,24-25,32,34H,10,13-14,16H2,1H3,(H,33,37)(H,39,40)/t22?,24-,25?/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-4-(pyridin-4-ylsulfonylamino)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-fluoro-4-(pyridin-4-ylsulfonylamino)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 624.65 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-4-(pyridin-4-ylsulfonylamino)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 131954216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).