oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate

C38H38F2N4O9S — CID 162140389

IUPACoxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate
SMILESCn1ccc(=O)n(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(C(=O)CC5CC5)cc4)cc3F)C(=O)OCC3CCOCC3)cc2)c1=O
InChIInChI=1S/C38H38F2N4O9S/c1-43-15-12-34(46)44(38(43)49)28-8-4-23(5-9-28)18-32(37(48)53-22-25-13-16-52-17-14-25)41-36(47)35-30(39)20-27(21-31(35)40)42-54(50,51)29-10-6-26(7-11-29)33(45)19-24-2-3-24/h4-12,15,20-21,24-25,32,42H,2-3,13-14,16-19,22H2,1H3,(H,41,47)/t32-/m0/s1
InChIKeyZJVUDZNOFMMINR-YTTGMZPUSA-N
MW764.80 g/mol
LogP3.91
Rot. Bonds14

About oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate

oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate (PubChem CID 162140389) has the molecular formula C38H38F2N4O9S and a molecular weight of 764.80 g/mol. Its IUPAC name is oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate.

Molecular Properties

Compound Nameoxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate
PubChem CID162140389
Molecular FormulaC38H38F2N4O9S
Molecular Weight764.80 g/mol
Exact Mass764.23
IUPAC Nameoxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate
SMILESCn1ccc(=O)n(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(C(=O)CC5CC5)cc4)cc3F)C(=O)OCC3CCOCC3)cc2)c1=O
InChIInChI=1S/C38H38F2N4O9S/c1-43-15-12-34(46)44(38(43)49)28-8-4-23(5-9-28)18-32(37(48)53-22-25-13-16-52-17-14-25)41-36(47)35-30(39)20-27(21-31(35)40)42-54(50,51)29-10-6-26(7-11-29)33(45)19-24-2-3-24/h4-12,15,20-21,24-25,32,42H,2-3,13-14,16-19,22H2,1H3,(H,41,47)/t32-/m0/s1
InChIKeyZJVUDZNOFMMINR-YTTGMZPUSA-N
XLogP3.91
TPSA171.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.80
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate 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 oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate?
The IUPAC name of oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate (CID 162140389) is oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate.
What is the SMILES notation for oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate?
The canonical SMILES for oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate is Cn1ccc(=O)n(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(C(=O)CC5CC5)cc4)cc3F)C(=O)OCC3CCOCC3)cc2)c1=O.
What is the InChIKey of oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate?
The InChIKey is ZJVUDZNOFMMINR-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H38F2N4O9S/c1-43-15-12-34(46)44(38(43)49)28-8-4-23(5-9-28)18-32(37(48)53-22-25-13-16-52-17-14-25)41-36(47)35-30(39)20-27(21-31(35)40)42-54(50,51)29-10-6-26(7-11-29)33(45)19-24-2-3-24/h4-12,15,20-21,24-25,32,42H,2-3,13-14,16-19,22H2,1H3,(H,41,47)/t32-/m0/s1.
What are the key properties of oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate?
oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate has a molecular weight of 764.80 g/mol, XLogP of 3.91, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate is sourced from PubChem (CID 162140389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).