(2S)-2-[[4-[[4-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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

C37H36F2N6O7S — CID 131954243

IUPAC(2S)-2-[[4-[[4-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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
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)cc(C)n1
InChIInChI=1S/C37H36F2N6O7S/c1-20-14-24(15-21(2)41-20)23-6-10-27(11-7-23)53(51,52)43-25-17-29(38)33(30(39)18-25)34(46)42-31(36(48)49)16-22-4-8-26(9-5-22)45-35(47)28-12-13-40-19-32(28)44(3)37(45)50/h4-11,14-15,17-18,28,31-32,40,43H,12-13,16,19H2,1-3H3,(H,42,46)(H,48,49)/t28?,31-,32?/m0/s1
InChIKeyVJRWSCLWZFBESO-AECGNCHPSA-N
MW746.79 g/mol
LogP4.25
Rot. Bonds10

About (2S)-2-[[4-[[4-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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 131954243) has the molecular formula C37H36F2N6O7S and a molecular weight of 746.79 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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 CID131954243
Molecular FormulaC37H36F2N6O7S
Molecular Weight746.79 g/mol
Exact Mass746.23
IUPAC Name(2S)-2-[[4-[[4-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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
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)cc(C)n1
InChIInChI=1S/C37H36F2N6O7S/c1-20-14-24(15-21(2)41-20)23-6-10-27(11-7-23)53(51,52)43-25-17-29(38)33(30(39)18-25)34(46)42-31(36(48)49)16-22-4-8-26(9-5-22)45-35(47)28-12-13-40-19-32(28)44(3)37(45)50/h4-11,14-15,17-18,28,31-32,40,43H,12-13,16,19H2,1-3H3,(H,42,46)(H,48,49)/t28?,31-,32?/m0/s1
InChIKeyVJRWSCLWZFBESO-AECGNCHPSA-N
XLogP4.25
TPSA178.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.79
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-[[4-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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 131954243) is (2S)-2-[[4-[[4-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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 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)cc(C)n1.
What is the InChIKey of (2S)-2-[[4-[[4-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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 VJRWSCLWZFBESO-AECGNCHPSA-N. The full InChI is InChI=1S/C37H36F2N6O7S/c1-20-14-24(15-21(2)41-20)23-6-10-27(11-7-23)53(51,52)43-25-17-29(38)33(30(39)18-25)34(46)42-31(36(48)49)16-22-4-8-26(9-5-22)45-35(47)28-12-13-40-19-32(28)44(3)37(45)50/h4-11,14-15,17-18,28,31-32,40,43H,12-13,16,19H2,1-3H3,(H,42,46)(H,48,49)/t28?,31-,32?/m0/s1.
What are the key properties of (2S)-2-[[4-[[4-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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 746.79 g/mol, XLogP of 4.25, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[4-(2,6-dimethyl-4-pyridinyl)phenyl]sulfonylamino]-2,6-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 131954243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).