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

C35H33F2N7O8S — CID 137471870

IUPACpropan-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
SMILESCc1cn(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C5(C#N)CC5)cc4)cc3F)C(=O)OC(C)C)cn2)c1=O
InChIInChI=1S/C35H33F2N7O8S/c1-19(2)52-32(47)28(13-21-5-10-29(39-16-21)44-31(46)20(3)17-43(4)34(44)49)41-30(45)24-14-26(37)27(15-25(24)36)42-53(50,51)23-8-6-22(7-9-23)40-33(48)35(18-38)11-12-35/h5-10,14-17,19,28,42H,11-13H2,1-4H3,(H,40,48)(H,41,45)/t28-/m0/s1
InChIKeyICHCXDSSNOSTMM-NDEPHWFRSA-N
MW749.75 g/mol
LogP2.85
Rot. Bonds12

About 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

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 (PubChem CID 137471870) has the molecular formula C35H33F2N7O8S and a molecular weight of 749.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID137471870
Molecular FormulaC35H33F2N7O8S
Molecular Weight749.75 g/mol
Exact Mass749.21
IUPAC Namepropan-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
SMILESCc1cn(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C5(C#N)CC5)cc4)cc3F)C(=O)OC(C)C)cn2)c1=O
InChIInChI=1S/C35H33F2N7O8S/c1-19(2)52-32(47)28(13-21-5-10-29(39-16-21)44-31(46)20(3)17-43(4)34(44)49)41-30(45)24-14-26(37)27(15-25(24)36)42-53(50,51)23-8-6-22(7-9-23)40-33(48)35(18-38)11-12-35/h5-10,14-17,19,28,42H,11-13H2,1-4H3,(H,40,48)(H,41,45)/t28-/m0/s1
InChIKeyICHCXDSSNOSTMM-NDEPHWFRSA-N
XLogP2.85
TPSA211.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.75
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C5(C#N)CC5)cc4)cc3F)C(=O)OC(C)C)cn2)c1=O.
What is the InChIKey of 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?
The InChIKey is ICHCXDSSNOSTMM-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H33F2N7O8S/c1-19(2)52-32(47)28(13-21-5-10-29(39-16-21)44-31(46)20(3)17-43(4)34(44)49)41-30(45)24-14-26(37)27(15-25(24)36)42-53(50,51)23-8-6-22(7-9-23)40-33(48)35(18-38)11-12-35/h5-10,14-17,19,28,42H,11-13H2,1-4H3,(H,40,48)(H,41,45)/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 749.75 g/mol, XLogP of 2.85, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137471870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).