(2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-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

C36H34F2N6O7S — CID 131954223

IUPAC(2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-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
SMILESCc1cc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(N5C(=O)C6CCNCC6N(C)C5=O)cc4)C(=O)O)c(F)c3)cc2)ccn1
InChIInChI=1S/C36H34F2N6O7S/c1-20-15-23(11-14-40-20)22-5-9-26(10-6-22)52(50,51)42-24-17-28(37)32(29(38)18-24)33(45)41-30(35(47)48)16-21-3-7-25(8-4-21)44-34(46)27-12-13-39-19-31(27)43(2)36(44)49/h3-11,14-15,17-18,27,30-31,39,42H,12-13,16,19H2,1-2H3,(H,41,45)(H,47,48)/t27?,30-,31?/m0/s1
InChIKeyNQRIKBPSTLWUJR-JMIOEYAKSA-N
MW732.77 g/mol
LogP3.94
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-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-methyl-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 131954223) has the molecular formula C36H34F2N6O7S and a molecular weight of 732.77 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-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-methyl-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 CID131954223
Molecular FormulaC36H34F2N6O7S
Molecular Weight732.77 g/mol
Exact Mass732.22
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-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
SMILESCc1cc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(N5C(=O)C6CCNCC6N(C)C5=O)cc4)C(=O)O)c(F)c3)cc2)ccn1
InChIInChI=1S/C36H34F2N6O7S/c1-20-15-23(11-14-40-20)22-5-9-26(10-6-22)52(50,51)42-24-17-28(37)32(29(38)18-24)33(45)41-30(35(47)48)16-21-3-7-25(8-4-21)44-34(46)27-12-13-39-19-31(27)43(2)36(44)49/h3-11,14-15,17-18,27,30-31,39,42H,12-13,16,19H2,1-2H3,(H,41,45)(H,47,48)/t27?,30-,31?/m0/s1
InChIKeyNQRIKBPSTLWUJR-JMIOEYAKSA-N
XLogP3.94
TPSA178.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.77
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-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-methyl-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-methyl-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 131954223) is (2S)-2-[[2,6-difluoro-4-[[4-(2-methyl-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-methyl-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-methyl-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 Cc1cc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(N5C(=O)C6CCNCC6N(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-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The InChIKey is NQRIKBPSTLWUJR-JMIOEYAKSA-N. The full InChI is InChI=1S/C36H34F2N6O7S/c1-20-15-23(11-14-40-20)22-5-9-26(10-6-22)52(50,51)42-24-17-28(37)32(29(38)18-24)33(45)41-30(35(47)48)16-21-3-7-25(8-4-21)44-34(46)27-12-13-39-19-31(27)43(2)36(44)49/h3-11,14-15,17-18,27,30-31,39,42H,12-13,16,19H2,1-2H3,(H,41,45)(H,47,48)/t27?,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-(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-methyl-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 732.77 g/mol, XLogP of 3.94, 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-methyl-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 131954223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).