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

C25H28F2N4O7S — CID 10144482

IUPACN-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1ccccc1)[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/C25H28F2N4O7S/c1-14(28-23(34)16-7-5-4-6-8-16)21(32)22(33)19(11-15-9-17(26)12-18(27)10-15)29-24(35)20-13-38-25(30-20)31(2)39(3,36)37/h4-10,12-14,19,21-22,32-33H,11H2,1-3H3,(H,28,34)(H,29,35)/t14-,19+,21-,22-/m1/s1
InChIKeyNIPJVEIBLAOFLU-NCCCEKOESA-N
MW566.58 g/mol
LogP1.23
Rot. Bonds11

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

N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide (PubChem CID 10144482) has the molecular formula C25H28F2N4O7S and a molecular weight of 566.58 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-benzamido-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-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
PubChem CID10144482
Molecular FormulaC25H28F2N4O7S
Molecular Weight566.58 g/mol
Exact Mass566.16
IUPAC NameN-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1ccccc1)[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/C25H28F2N4O7S/c1-14(28-23(34)16-7-5-4-6-8-16)21(32)22(33)19(11-15-9-17(26)12-18(27)10-15)29-24(35)20-13-38-25(30-20)31(2)39(3,36)37/h4-10,12-14,19,21-22,32-33H,11H2,1-3H3,(H,28,34)(H,29,35)/t14-,19+,21-,22-/m1/s1
InChIKeyNIPJVEIBLAOFLU-NCCCEKOESA-N
XLogP1.23
TPSA162.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-benzamido-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-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide (CID 10144482) is N-[(2S,3R,4R,5R)-5-benzamido-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-benzamido-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-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide is C[C@@H](NC(=O)c1ccccc1)[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-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
The InChIKey is NIPJVEIBLAOFLU-NCCCEKOESA-N. The full InChI is InChI=1S/C25H28F2N4O7S/c1-14(28-23(34)16-7-5-4-6-8-16)21(32)22(33)19(11-15-9-17(26)12-18(27)10-15)29-24(35)20-13-38-25(30-20)31(2)39(3,36)37/h4-10,12-14,19,21-22,32-33H,11H2,1-3H3,(H,28,34)(H,29,35)/t14-,19+,21-,22-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide has a molecular weight of 566.58 g/mol, XLogP of 1.23, 11 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-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 10144482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).