(2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid

C33H28F2N8O7S — CID 131954250

IUPAC(2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid
SMILESCN1C=NC2C1C(=O)N(c1ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ncccn5)cc4)cc3F)C(=O)O)cc1)C(=O)N2C
InChIInChI=1S/C33H28F2N8O7S/c1-41-17-38-29-27(41)31(45)43(33(48)42(29)2)21-8-4-18(5-9-21)14-25(32(46)47)39-30(44)26-23(34)15-20(16-24(26)35)40-51(49,50)22-10-6-19(7-11-22)28-36-12-3-13-37-28/h3-13,15-17,25,27,29,40H,14H2,1-2H3,(H,39,44)(H,46,47)/t25-,27?,29?/m0/s1
InChIKeyGRUYXBQQQKUJCQ-DAWPASITSA-N
MW718.70 g/mol
LogP2.72
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid (PubChem CID 131954250) has the molecular formula C33H28F2N8O7S and a molecular weight of 718.70 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid
PubChem CID131954250
Molecular FormulaC33H28F2N8O7S
Molecular Weight718.70 g/mol
Exact Mass718.18
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid
SMILESCN1C=NC2C1C(=O)N(c1ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ncccn5)cc4)cc3F)C(=O)O)cc1)C(=O)N2C
InChIInChI=1S/C33H28F2N8O7S/c1-41-17-38-29-27(41)31(45)43(33(48)42(29)2)21-8-4-18(5-9-21)14-25(32(46)47)39-30(44)26-23(34)15-20(16-24(26)35)40-51(49,50)22-10-6-19(7-11-22)28-36-12-3-13-37-28/h3-13,15-17,25,27,29,40H,14H2,1-2H3,(H,39,44)(H,46,47)/t25-,27?,29?/m0/s1
InChIKeyGRUYXBQQQKUJCQ-DAWPASITSA-N
XLogP2.72
TPSA194.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.70
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid (CID 131954250) is (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid is CN1C=NC2C1C(=O)N(c1ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ncccn5)cc4)cc3F)C(=O)O)cc1)C(=O)N2C.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid?
The InChIKey is GRUYXBQQQKUJCQ-DAWPASITSA-N. The full InChI is InChI=1S/C33H28F2N8O7S/c1-41-17-38-29-27(41)31(45)43(33(48)42(29)2)21-8-4-18(5-9-21)14-25(32(46)47)39-30(44)26-23(34)15-20(16-24(26)35)40-51(49,50)22-10-6-19(7-11-22)28-36-12-3-13-37-28/h3-13,15-17,25,27,29,40H,14H2,1-2H3,(H,39,44)(H,46,47)/t25-,27?,29?/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid has a molecular weight of 718.70 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 131954250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).