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

C25H28F2N4O7S — CID 10120560

IUPACN-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
SMILESC[C@@H](C(=O)NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1coc(NS(C)(=O)=O)n1
InChIInChI=1S/C25H28F2N4O7S/c1-14(23(34)28-12-15-6-4-3-5-7-15)21(32)22(33)19(10-16-8-17(26)11-18(27)9-16)29-24(35)20-13-38-25(30-20)31-39(2,36)37/h3-9,11,13-14,19,21-22,32-33H,10,12H2,1-2H3,(H,28,34)(H,29,35)(H,30,31)/t14-,19+,21-,22-/m1/s1
InChIKeyLUVHDNBZHWMBCY-NCCCEKOESA-N
MW566.58 g/mol
LogP1.34
Rot. Bonds12

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

N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (PubChem CID 10120560) has the molecular formula C25H28F2N4O7S and a molecular weight of 566.58 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
PubChem CID10120560
Molecular FormulaC25H28F2N4O7S
Molecular Weight566.58 g/mol
Exact Mass566.16
IUPAC NameN-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
SMILESC[C@@H](C(=O)NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1coc(NS(C)(=O)=O)n1
InChIInChI=1S/C25H28F2N4O7S/c1-14(23(34)28-12-15-6-4-3-5-7-15)21(32)22(33)19(10-16-8-17(26)11-18(27)9-16)29-24(35)20-13-38-25(30-20)31-39(2,36)37/h3-9,11,13-14,19,21-22,32-33H,10,12H2,1-2H3,(H,28,34)(H,29,35)(H,30,31)/t14-,19+,21-,22-/m1/s1
InChIKeyLUVHDNBZHWMBCY-NCCCEKOESA-N
XLogP1.34
TPSA170.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-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)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (CID 10120560) is N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is C[C@@H](C(=O)NCc1ccccc1)[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)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The InChIKey is LUVHDNBZHWMBCY-NCCCEKOESA-N. The full InChI is InChI=1S/C25H28F2N4O7S/c1-14(23(34)28-12-15-6-4-3-5-7-15)21(32)22(33)19(10-16-8-17(26)11-18(27)9-16)29-24(35)20-13-38-25(30-20)31-39(2,36)37/h3-9,11,13-14,19,21-22,32-33H,10,12H2,1-2H3,(H,28,34)(H,29,35)(H,30,31)/t14-,19+,21-,22-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide has a molecular weight of 566.58 g/mol, XLogP of 1.34, 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)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 10120560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).