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

C36H35F2N7O7S — CID 131953854

IUPAC(2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
SMILESCCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(N5C(=O)C6CCNCC6N(C)C5=O)cc4)C(=O)O)cc3F)cc2)cn1
InChIInChI=1S/C36H35F2N7O7S/c1-3-32-40-17-22(18-41-32)21-6-10-24(11-7-21)53(51,52)43-29-16-27(37)26(15-28(29)38)33(46)42-30(35(48)49)14-20-4-8-23(9-5-20)45-34(47)25-12-13-39-19-31(25)44(2)36(45)50/h4-11,15-18,25,30-31,39,43H,3,12-14,19H2,1-2H3,(H,42,46)(H,48,49)/t25?,30-,31?/m0/s1
InChIKeyAGEWKPPPVXEDDX-POUISYMWSA-N
MW747.78 g/mol
LogP3.59
Rot. Bonds11

About (2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]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-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]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 131953854) has the molecular formula C36H35F2N7O7S and a molecular weight of 747.78 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]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-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]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 CID131953854
Molecular FormulaC36H35F2N7O7S
Molecular Weight747.78 g/mol
Exact Mass747.23
IUPAC Name(2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
SMILESCCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(N5C(=O)C6CCNCC6N(C)C5=O)cc4)C(=O)O)cc3F)cc2)cn1
InChIInChI=1S/C36H35F2N7O7S/c1-3-32-40-17-22(18-41-32)21-6-10-24(11-7-21)53(51,52)43-29-16-27(37)26(15-28(29)38)33(46)42-30(35(48)49)14-20-4-8-23(9-5-20)45-34(47)25-12-13-39-19-31(25)44(2)36(45)50/h4-11,15-18,25,30-31,39,43H,3,12-14,19H2,1-2H3,(H,42,46)(H,48,49)/t25?,30-,31?/m0/s1
InChIKeyAGEWKPPPVXEDDX-POUISYMWSA-N
XLogP3.59
TPSA191.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.78
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]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-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]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-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]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 131953854) is (2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]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-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]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-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]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 CCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(N5C(=O)C6CCNCC6N(C)C5=O)cc4)C(=O)O)cc3F)cc2)cn1.
What is the InChIKey of (2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]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 AGEWKPPPVXEDDX-POUISYMWSA-N. The full InChI is InChI=1S/C36H35F2N7O7S/c1-3-32-40-17-22(18-41-32)21-6-10-24(11-7-21)53(51,52)43-29-16-27(37)26(15-28(29)38)33(46)42-30(35(48)49)14-20-4-8-23(9-5-20)45-34(47)25-12-13-39-19-31(25)44(2)36(45)50/h4-11,15-18,25,30-31,39,43H,3,12-14,19H2,1-2H3,(H,42,46)(H,48,49)/t25?,30-,31?/m0/s1.
What are the key properties of (2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]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-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]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 747.78 g/mol, XLogP of 3.59, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]sulfonylamino]-2,5-difluorobenzoyl]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 131953854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).