(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid

C35H35F2N5O9S — CID 137471886

IUPAC(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]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)cc3)c1=O)CCOC2
InChIInChI=1S/C35H35F2N5O9S/c1-35(2,3)33(47)38-20-7-11-22(12-8-20)52(49,50)40-27-17-25(36)24(16-26(27)37)30(43)39-28(32(45)46)15-19-5-9-21(10-6-19)42-31(44)23-13-14-51-18-29(23)41(4)34(42)48/h5-12,16-17,28,40H,13-15,18H2,1-4H3,(H,38,47)(H,39,43)(H,45,46)/t28-/m0/s1
InChIKeyVIMSPLOLHBZUSC-NDEPHWFRSA-N
MW739.75 g/mol
LogP3.10
Rot. Bonds10

About (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid

(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid (PubChem CID 137471886) has the molecular formula C35H35F2N5O9S and a molecular weight of 739.75 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
PubChem CID137471886
Molecular FormulaC35H35F2N5O9S
Molecular Weight739.75 g/mol
Exact Mass739.21
IUPAC Name(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]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)cc3)c1=O)CCOC2
InChIInChI=1S/C35H35F2N5O9S/c1-35(2,3)33(47)38-20-7-11-22(12-8-20)52(49,50)40-27-17-25(36)24(16-26(27)37)30(43)39-28(32(45)46)15-19-5-9-21(10-6-19)42-31(44)23-13-14-51-18-29(23)41(4)34(42)48/h5-12,16-17,28,40H,13-15,18H2,1-4H3,(H,38,47)(H,39,43)(H,45,46)/t28-/m0/s1
InChIKeyVIMSPLOLHBZUSC-NDEPHWFRSA-N
XLogP3.10
TPSA194.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.75
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid with MolForge

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Related Compounds

(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
propan-2-yl (2S)-3-[4-(3,7-dimethyl-2,6-dioxopurin-1-yl)phenyl]-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoate
CID 137471953
oxan-4-yl (2S)-3-[6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoate
CID 137471852
(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
CID 137471610
(2S)-3-[5-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]-2-[[4-[[3-(2,2-dimethylpropanoylamino)-1H-indol-6-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
CID 167336838
(2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid
CID 137471835
CID 161079528
CID 161079528
ethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-4-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]butanoate
CID 137471814
(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
CID 137471840
(2S)-3-[5-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)thiophen-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
CID 167336816
methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate
CID 155312447
1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
CID 137471908

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid (CID 137471886) is (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]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)cc3)c1=O)CCOC2.
What is the InChIKey of (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The InChIKey is VIMSPLOLHBZUSC-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H35F2N5O9S/c1-35(2,3)33(47)38-20-7-11-22(12-8-20)52(49,50)40-27-17-25(36)24(16-26(27)37)30(43)39-28(32(45)46)15-19-5-9-21(10-6-19)42-31(44)23-13-14-51-18-29(23)41(4)34(42)48/h5-12,16-17,28,40H,13-15,18H2,1-4H3,(H,38,47)(H,39,43)(H,45,46)/t28-/m0/s1.
What are the key properties of (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid has a molecular weight of 739.75 g/mol, XLogP of 3.10, 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-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 137471886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).