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

C37H37F2N7O8S — CID 137471814

IUPACethyl (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
SMILESCCOC(=O)[C@H](CCc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F
InChIInChI=1S/C37H37F2N7O8S/c1-6-54-34(49)28(13-7-21-8-14-31(41-19-21)46-33(48)24-15-16-40-20-30(24)45(5)36(46)51)43-32(47)25-17-27(39)29(18-26(25)38)44-55(52,53)23-11-9-22(10-12-23)42-35(50)37(2,3)4/h8-12,14-20,28,44H,6-7,13H2,1-5H3,(H,42,50)(H,43,47)/t28-/m0/s1
InChIKeyKRVLWBFSLGMCRD-NDEPHWFRSA-N
MW777.81 g/mol
LogP3.84
Rot. Bonds12

About 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

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 (PubChem CID 137471814) has the molecular formula C37H37F2N7O8S and a molecular weight of 777.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID137471814
Molecular FormulaC37H37F2N7O8S
Molecular Weight777.81 g/mol
Exact Mass777.24
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H](CCc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F
InChIInChI=1S/C37H37F2N7O8S/c1-6-54-34(49)28(13-7-21-8-14-31(41-19-21)46-33(48)24-15-16-40-20-30(24)45(5)36(46)51)43-32(47)25-17-27(39)29(18-26(25)38)44-55(52,53)23-11-9-22(10-12-23)42-35(50)37(2,3)4/h8-12,14-20,28,44H,6-7,13H2,1-5H3,(H,42,50)(H,43,47)/t28-/m0/s1
InChIKeyKRVLWBFSLGMCRD-NDEPHWFRSA-N
XLogP3.84
TPSA200.45 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.81
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](CCc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F.
What is the InChIKey of 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?
The InChIKey is KRVLWBFSLGMCRD-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H37F2N7O8S/c1-6-54-34(49)28(13-7-21-8-14-31(41-19-21)46-33(48)24-15-16-40-20-30(24)45(5)36(46)51)43-32(47)25-17-27(39)29(18-26(25)38)44-55(52,53)23-11-9-22(10-12-23)42-35(50)37(2,3)4/h8-12,14-20,28,44H,6-7,13H2,1-5H3,(H,42,50)(H,43,47)/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 777.81 g/mol, XLogP of 3.84, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137471814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).