(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid

C35H36F2N6O8S — CID 137471606

IUPAC(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid
SMILESCn1c2c(c(=O)n(-c3ccc(C[C@H](NC(=O)c4cc(F)c(NS(=O)(=O)c5ccc(NC(=O)C(C)(C)C)cc5)cc4F)C(=O)O)nc3)c1=O)CCCC2
InChIInChI=1S/C35H36F2N6O8S/c1-35(2,3)33(48)39-19-10-13-22(14-11-19)52(50,51)41-27-17-25(36)24(16-26(27)37)30(44)40-28(32(46)47)15-20-9-12-21(18-38-20)43-31(45)23-7-5-6-8-29(23)42(4)34(43)49/h9-14,16-18,28,41H,5-8,15H2,1-4H3,(H,39,48)(H,40,44)(H,46,47)/t28-/m0/s1
InChIKeyYOYWSLGSLYLMKR-NDEPHWFRSA-N
MW738.77 g/mol
LogP3.30
Rot. Bonds10

About (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid

(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid (PubChem CID 137471606) has the molecular formula C35H36F2N6O8S and a molecular weight of 738.77 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid
PubChem CID137471606
Molecular FormulaC35H36F2N6O8S
Molecular Weight738.77 g/mol
Exact Mass738.23
IUPAC Name(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid
SMILESCn1c2c(c(=O)n(-c3ccc(C[C@H](NC(=O)c4cc(F)c(NS(=O)(=O)c5ccc(NC(=O)C(C)(C)C)cc5)cc4F)C(=O)O)nc3)c1=O)CCCC2
InChIInChI=1S/C35H36F2N6O8S/c1-35(2,3)33(48)39-19-10-13-22(14-11-19)52(50,51)41-27-17-25(36)24(16-26(27)37)30(44)40-28(32(46)47)15-20-9-12-21(18-38-20)43-31(45)23-7-5-6-8-29(23)42(4)34(43)49/h9-14,16-18,28,41H,5-8,15H2,1-4H3,(H,39,48)(H,40,44)(H,46,47)/t28-/m0/s1
InChIKeyYOYWSLGSLYLMKR-NDEPHWFRSA-N
XLogP3.30
TPSA198.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.77
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid?
The IUPAC name of (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid (CID 137471606) is (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid is Cn1c2c(c(=O)n(-c3ccc(C[C@H](NC(=O)c4cc(F)c(NS(=O)(=O)c5ccc(NC(=O)C(C)(C)C)cc5)cc4F)C(=O)O)nc3)c1=O)CCCC2.
What is the InChIKey of (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid?
The InChIKey is YOYWSLGSLYLMKR-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H36F2N6O8S/c1-35(2,3)33(48)39-19-10-13-22(14-11-19)52(50,51)41-27-17-25(36)24(16-26(27)37)30(44)40-28(32(46)47)15-20-9-12-21(18-38-20)43-31(45)23-7-5-6-8-29(23)42(4)34(43)49/h9-14,16-18,28,41H,5-8,15H2,1-4H3,(H,39,48)(H,40,44)(H,46,47)/t28-/m0/s1.
What are the key properties of (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid?
(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid has a molecular weight of 738.77 g/mol, XLogP of 3.30, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid is sourced from PubChem (CID 137471606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).