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

C34H29F2N7O7S — CID 131954248

IUPAC(2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-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(-c5ccncc5)cc4)cc3F)C(=O)O)cc1)C(=O)N2C
InChIInChI=1S/C34H29F2N7O7S/c1-41-18-38-30-29(41)32(45)43(34(48)42(30)2)23-7-3-19(4-8-23)15-27(33(46)47)39-31(44)28-25(35)16-22(17-26(28)36)40-51(49,50)24-9-5-20(6-10-24)21-11-13-37-14-12-21/h3-14,16-18,27,29-30,40H,15H2,1-2H3,(H,39,44)(H,46,47)/t27-,29?,30?/m0/s1
InChIKeySUCAEEPKKMWLDT-MQPDAGPXSA-N
MW717.71 g/mol
LogP3.32
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-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-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid (PubChem CID 131954248) has the molecular formula C34H29F2N7O7S and a molecular weight of 717.71 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-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-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid
PubChem CID131954248
Molecular FormulaC34H29F2N7O7S
Molecular Weight717.71 g/mol
Exact Mass717.18
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-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(-c5ccncc5)cc4)cc3F)C(=O)O)cc1)C(=O)N2C
InChIInChI=1S/C34H29F2N7O7S/c1-41-18-38-30-29(41)32(45)43(34(48)42(30)2)23-7-3-19(4-8-23)15-27(33(46)47)39-31(44)28-25(35)16-22(17-26(28)36)40-51(49,50)24-9-5-20(6-10-24)21-11-13-37-14-12-21/h3-14,16-18,27,29-30,40H,15H2,1-2H3,(H,39,44)(H,46,47)/t27-,29?,30?/m0/s1
InChIKeySUCAEEPKKMWLDT-MQPDAGPXSA-N
XLogP3.32
TPSA181.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.71
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-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-pyridin-4-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-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid (CID 131954248) is (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-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-pyridin-4-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-pyridin-4-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(-c5ccncc5)cc4)cc3F)C(=O)O)cc1)C(=O)N2C.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-1-yl)phenyl]propanoic acid?
The InChIKey is SUCAEEPKKMWLDT-MQPDAGPXSA-N. The full InChI is InChI=1S/C34H29F2N7O7S/c1-41-18-38-30-29(41)32(45)43(34(48)42(30)2)23-7-3-19(4-8-23)15-27(33(46)47)39-31(44)28-25(35)16-22(17-26(28)36)40-51(49,50)24-9-5-20(6-10-24)21-11-13-37-14-12-21/h3-14,16-18,27,29-30,40H,15H2,1-2H3,(H,39,44)(H,46,47)/t27-,29?,30?/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-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-pyridin-4-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 717.71 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-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 131954248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).