N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide

C20H26F2N4O7S — CID 10118028

IUPACN-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
SMILESCC(=O)N[C@H](C)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1coc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C20H26F2N4O7S/c1-10(23-11(2)27)17(28)18(29)15(7-12-5-13(21)8-14(22)6-12)24-19(30)16-9-33-20(25-16)26(3)34(4,31)32/h5-6,8-10,15,17-18,28-29H,7H2,1-4H3,(H,23,27)(H,24,30)/t10-,15+,17-,18-/m1/s1
InChIKeySQUQYTOINVFEHC-QCNBCJRGSA-N
MW504.51 g/mol
LogP-0.06
Rot. Bonds10

About N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide

N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide (PubChem CID 10118028) has the molecular formula C20H26F2N4O7S and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
PubChem CID10118028
Molecular FormulaC20H26F2N4O7S
Molecular Weight504.51 g/mol
Exact Mass504.15
IUPAC NameN-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
SMILESCC(=O)N[C@H](C)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1coc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C20H26F2N4O7S/c1-10(23-11(2)27)17(28)18(29)15(7-12-5-13(21)8-14(22)6-12)24-19(30)16-9-33-20(25-16)26(3)34(4,31)32/h5-6,8-10,15,17-18,28-29H,7H2,1-4H3,(H,23,27)(H,24,30)/t10-,15+,17-,18-/m1/s1
InChIKeySQUQYTOINVFEHC-QCNBCJRGSA-N
XLogP-0.06
TPSA162.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide 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 N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide (CID 10118028) is N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide is CC(=O)N[C@H](C)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1coc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
The InChIKey is SQUQYTOINVFEHC-QCNBCJRGSA-N. The full InChI is InChI=1S/C20H26F2N4O7S/c1-10(23-11(2)27)17(28)18(29)15(7-12-5-13(21)8-14(22)6-12)24-19(30)16-9-33-20(25-16)26(3)34(4,31)32/h5-6,8-10,15,17-18,28-29H,7H2,1-4H3,(H,23,27)(H,24,30)/t10-,15+,17-,18-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide has a molecular weight of 504.51 g/mol, XLogP of -0.06, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 10118028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).