ethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate

C28H36F2N5O10P — CID 139376556

IUPACethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate
SMILESCCOC(=O)CNP(NC(C)C)OC[C@@H]1CC(F)(F)C(n2ccc(NC(=O)OCc3cc4cc(OC)cc(OC)c4o3)nc2=O)O1
InChIInChI=1S/C28H36F2N5O10P/c1-6-41-23(36)13-31-46(34-16(2)3)43-15-20-12-28(29,30)25(45-20)35-8-7-22(32-26(35)37)33-27(38)42-14-19-10-17-9-18(39-4)11-21(40-5)24(17)44-19/h7-11,16,20,25,31,34H,6,12-15H2,1-5H3,(H,32,33,37,38)/t20-,25?,46?/m0/s1
InChIKeyCUSXJGCYZKPSFL-YRWHMFAUSA-N
MW671.59 g/mol
LogP4.07
Rot. Bonds15

About ethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate

ethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate (PubChem CID 139376556) has the molecular formula C28H36F2N5O10P and a molecular weight of 671.59 g/mol. Its IUPAC name is ethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate
PubChem CID139376556
Molecular FormulaC28H36F2N5O10P
Molecular Weight671.59 g/mol
Exact Mass671.22
IUPAC Nameethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate
SMILESCCOC(=O)CNP(NC(C)C)OC[C@@H]1CC(F)(F)C(n2ccc(NC(=O)OCc3cc4cc(OC)cc(OC)c4o3)nc2=O)O1
InChIInChI=1S/C28H36F2N5O10P/c1-6-41-23(36)13-31-46(34-16(2)3)43-15-20-12-28(29,30)25(45-20)35-8-7-22(32-26(35)37)33-27(38)42-14-19-10-17-9-18(39-4)11-21(40-5)24(17)44-19/h7-11,16,20,25,31,34H,6,12-15H2,1-5H3,(H,32,33,37,38)/t20-,25?,46?/m0/s1
InChIKeyCUSXJGCYZKPSFL-YRWHMFAUSA-N
XLogP4.07
TPSA173.64 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.59
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate 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 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate?
The IUPAC name of ethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate (CID 139376556) is ethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate is CCOC(=O)CNP(NC(C)C)OC[C@@H]1CC(F)(F)C(n2ccc(NC(=O)OCc3cc4cc(OC)cc(OC)c4o3)nc2=O)O1.
What is the InChIKey of ethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate?
The InChIKey is CUSXJGCYZKPSFL-YRWHMFAUSA-N. The full InChI is InChI=1S/C28H36F2N5O10P/c1-6-41-23(36)13-31-46(34-16(2)3)43-15-20-12-28(29,30)25(45-20)35-8-7-22(32-26(35)37)33-27(38)42-14-19-10-17-9-18(39-4)11-21(40-5)24(17)44-19/h7-11,16,20,25,31,34H,6,12-15H2,1-5H3,(H,32,33,37,38)/t20-,25?,46?/m0/s1.
What are the key properties of ethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate?
ethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate has a molecular weight of 671.59 g/mol, XLogP of 4.07, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate is sourced from PubChem (CID 139376556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).