(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

C30H30F2N6O8S2 — CID 167336816

IUPAC(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
SMILESCc1cn(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C(C)(C)C)s4)cc3F)C(=O)O)nc2)c1=O
InChIInChI=1S/C30H30F2N6O8S2/c1-15-14-37(5)29(44)38(26(15)40)17-7-6-16(33-13-17)10-22(27(41)42)34-25(39)18-11-20(32)21(12-19(18)31)36-48(45,46)24-9-8-23(47-24)35-28(43)30(2,3)4/h6-9,11-14,22,36H,10H2,1-5H3,(H,34,39)(H,35,43)(H,41,42)/t22-/m0/s1
InChIKeyZSZUKCNDVLPPPG-QFIPXVFZSA-N
MW704.73 g/mol
LogP2.79
Rot. Bonds10

About (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

(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 (PubChem CID 167336816) has the molecular formula C30H30F2N6O8S2 and a molecular weight of 704.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167336816
Molecular FormulaC30H30F2N6O8S2
Molecular Weight704.73 g/mol
Exact Mass704.15
IUPAC Name(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
SMILESCc1cn(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C(C)(C)C)s4)cc3F)C(=O)O)nc2)c1=O
InChIInChI=1S/C30H30F2N6O8S2/c1-15-14-37(5)29(44)38(26(15)40)17-7-6-16(33-13-17)10-22(27(41)42)34-25(39)18-11-20(32)21(12-19(18)31)36-48(45,46)24-9-8-23(47-24)35-28(43)30(2,3)4/h6-9,11-14,22,36H,10H2,1-5H3,(H,34,39)(H,35,43)(H,41,42)/t22-/m0/s1
InChIKeyZSZUKCNDVLPPPG-QFIPXVFZSA-N
XLogP2.79
TPSA198.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(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-(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
(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-[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
2-methylpropyl (2S)-4-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]butanoate
CID 137471960
(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
CID 161079528
CID 161079528
ethyl (2S)-2-[[2,5-difluoro-4-[[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
CID 137471963
CID 174036607
CID 174036607
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
(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
propan-2-yl (2S)-2-[[4-[[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
CID 137471870

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cn(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C(C)(C)C)s4)cc3F)C(=O)O)nc2)c1=O.
What is the InChIKey of (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?
The InChIKey is ZSZUKCNDVLPPPG-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H30F2N6O8S2/c1-15-14-37(5)29(44)38(26(15)40)17-7-6-16(33-13-17)10-22(27(41)42)34-25(39)18-11-20(32)21(12-19(18)31)36-48(45,46)24-9-8-23(47-24)35-28(43)30(2,3)4/h6-9,11-14,22,36H,10H2,1-5H3,(H,34,39)(H,35,43)(H,41,42)/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 704.73 g/mol, XLogP of 2.79, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167336816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).