(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

C34H33F2N7O8S — CID 167336838

IUPAC(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
SMILESCc1cn(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc5c(NC(=O)C(C)(C)C)c[nH]c5c4)cc3F)C(=O)O)nc2)c1=O
InChIInChI=1S/C34H33F2N7O8S/c1-17-16-42(5)33(49)43(30(17)45)19-7-6-18(37-14-19)10-27(31(46)47)39-29(44)22-12-24(36)26(13-23(22)35)41-52(50,51)20-8-9-21-25(11-20)38-15-28(21)40-32(48)34(2,3)4/h6-9,11-16,27,38,41H,10H2,1-5H3,(H,39,44)(H,40,48)(H,46,47)/t27-/m0/s1
InChIKeyXSFDAZHGLQMZKO-MHZLTWQESA-N
MW737.74 g/mol
LogP3.21
Rot. Bonds10

About (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

(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 (PubChem CID 167336838) has the molecular formula C34H33F2N7O8S and a molecular weight of 737.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167336838
Molecular FormulaC34H33F2N7O8S
Molecular Weight737.74 g/mol
Exact Mass737.21
IUPAC Name(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
SMILESCc1cn(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc5c(NC(=O)C(C)(C)C)c[nH]c5c4)cc3F)C(=O)O)nc2)c1=O
InChIInChI=1S/C34H33F2N7O8S/c1-17-16-42(5)33(49)43(30(17)45)19-7-6-18(37-14-19)10-27(31(46)47)39-29(44)22-12-24(36)26(13-23(22)35)41-52(50,51)20-8-9-21-25(11-20)38-15-28(21)40-32(48)34(2,3)4/h6-9,11-16,27,38,41H,10H2,1-5H3,(H,39,44)(H,40,48)(H,46,47)/t27-/m0/s1
InChIKeyXSFDAZHGLQMZKO-MHZLTWQESA-N
XLogP3.21
TPSA214.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.74
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cn(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc5c(NC(=O)C(C)(C)C)c[nH]c5c4)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-[[3-(2,2-dimethylpropanoylamino)-1H-indol-6-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid?
The InChIKey is XSFDAZHGLQMZKO-MHZLTWQESA-N. The full InChI is InChI=1S/C34H33F2N7O8S/c1-17-16-42(5)33(49)43(30(17)45)19-7-6-18(37-14-19)10-27(31(46)47)39-29(44)22-12-24(36)26(13-23(22)35)41-52(50,51)20-8-9-21-25(11-20)38-15-28(21)40-32(48)34(2,3)4/h6-9,11-16,27,38,41H,10H2,1-5H3,(H,39,44)(H,40,48)(H,46,47)/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 737.74 g/mol, XLogP of 3.21, 10 rotatable bonds, 5 hydrogen bond donors, and 10 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-[[3-(2,2-dimethylpropanoylamino)-1H-indol-6-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 167336838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).