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

C22H30F2N4O7S — CID 10119341

IUPACN-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)[C@H](C)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1coc(NS(C)(=O)=O)n1
InChIInChI=1S/C22H30F2N4O7S/c1-11(2)9-25-20(31)12(3)18(29)19(30)16(7-13-5-14(23)8-15(24)6-13)26-21(32)17-10-35-22(27-17)28-36(4,33)34/h5-6,8,10-12,16,18-19,29-30H,7,9H2,1-4H3,(H,25,31)(H,26,32)(H,27,28)/t12-,16+,18-,19-/m1/s1
InChIKeyMPPUFALYAHGNLY-YDISMWLMSA-N
MW532.57 g/mol
LogP0.80
Rot. Bonds12

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

N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (PubChem CID 10119341) has the molecular formula C22H30F2N4O7S and a molecular weight of 532.57 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
PubChem CID10119341
Molecular FormulaC22H30F2N4O7S
Molecular Weight532.57 g/mol
Exact Mass532.18
IUPAC NameN-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)[C@H](C)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1coc(NS(C)(=O)=O)n1
InChIInChI=1S/C22H30F2N4O7S/c1-11(2)9-25-20(31)12(3)18(29)19(30)16(7-13-5-14(23)8-15(24)6-13)26-21(32)17-10-35-22(27-17)28-36(4,33)34/h5-6,8,10-12,16,18-19,29-30H,7,9H2,1-4H3,(H,25,31)(H,26,32)(H,27,28)/t12-,16+,18-,19-/m1/s1
InChIKeyMPPUFALYAHGNLY-YDISMWLMSA-N
XLogP0.80
TPSA170.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-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,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (CID 10119341) is N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is CC(C)CNC(=O)[C@H](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,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The InChIKey is MPPUFALYAHGNLY-YDISMWLMSA-N. The full InChI is InChI=1S/C22H30F2N4O7S/c1-11(2)9-25-20(31)12(3)18(29)19(30)16(7-13-5-14(23)8-15(24)6-13)26-21(32)17-10-35-22(27-17)28-36(4,33)34/h5-6,8,10-12,16,18-19,29-30H,7,9H2,1-4H3,(H,25,31)(H,26,32)(H,27,28)/t12-,16+,18-,19-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide has a molecular weight of 532.57 g/mol, XLogP of 0.80, 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,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 10119341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).