N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide

C21H28F2N4O7S — CID 10142656

IUPACN-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)C[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1coc(NS(C)(=O)=O)n1
InChIInChI=1S/C21H28F2N4O7S/c1-11(2)9-24-18(29)8-17(28)19(30)15(6-12-4-13(22)7-14(23)5-12)25-20(31)16-10-34-21(26-16)27-35(3,32)33/h4-5,7,10-11,15,17,19,28,30H,6,8-9H2,1-3H3,(H,24,29)(H,25,31)(H,26,27)/t15-,17+,19+/m0/s1
InChIKeyJSJWQRNIDOWPTM-KVSKMBFKSA-N
MW518.54 g/mol
LogP0.55
Rot. Bonds12

About N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide

N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (PubChem CID 10142656) has the molecular formula C21H28F2N4O7S and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
PubChem CID10142656
Molecular FormulaC21H28F2N4O7S
Molecular Weight518.54 g/mol
Exact Mass518.16
IUPAC NameN-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)C[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1coc(NS(C)(=O)=O)n1
InChIInChI=1S/C21H28F2N4O7S/c1-11(2)9-24-18(29)8-17(28)19(30)15(6-12-4-13(22)7-14(23)5-12)25-20(31)16-10-34-21(26-16)27-35(3,32)33/h4-5,7,10-11,15,17,19,28,30H,6,8-9H2,1-3H3,(H,24,29)(H,25,31)(H,26,27)/t15-,17+,19+/m0/s1
InChIKeyJSJWQRNIDOWPTM-KVSKMBFKSA-N
XLogP0.55
TPSA170.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (CID 10142656) is N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is CC(C)CNC(=O)C[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1coc(NS(C)(=O)=O)n1.
What is the InChIKey of N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The InChIKey is JSJWQRNIDOWPTM-KVSKMBFKSA-N. The full InChI is InChI=1S/C21H28F2N4O7S/c1-11(2)9-24-18(29)8-17(28)19(30)15(6-12-4-13(22)7-14(23)5-12)25-20(31)16-10-34-21(26-16)27-35(3,32)33/h4-5,7,10-11,15,17,19,28,30H,6,8-9H2,1-3H3,(H,24,29)(H,25,31)(H,26,27)/t15-,17+,19+/m0/s1.
What are the key properties of N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 0.55, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 10142656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).