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

C27H32F2N4O7S — CID 10145246

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

N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (PubChem CID 10145246) has the molecular formula C27H32F2N4O7S and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
• PubChem CID: 10145246
• Molecular Formula: C27H32F2N4O7S
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.20
• IUPAC Name: N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
• SMILES: CC(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
• InChI: InChI=1S/C27H32F2N4O7S/c1-15(2)22(26(37)30-13-16-7-5-4-6-8-16)24(35)23(34)20(11-17-9-18(28)12-19(29)10-17)31-25(36)21-14-40-27(32-21)33-41(3,38)39/h4-10,12,14-15,20,22-24,34-35H,11,13H2,1-3H3,(H,30,37)(H,31,36)(H,32,33)/t20-,22+,23+,24+/m0/s1
• InChIKey: BPZWDQLKPUFLNQ-MZURWIMNSA-N
• XLogP: 1.98
• TPSA: 170.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (CID 10145246) is N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is CC(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)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?

The InChIKey is BPZWDQLKPUFLNQ-MZURWIMNSA-N. The full InChI is InChI=1S/C27H32F2N4O7S/c1-15(2)22(26(37)30-13-16-7-5-4-6-8-16)24(35)23(34)20(11-17-9-18(28)12-19(29)10-17)31-25(36)21-14-40-27(32-21)33-41(3,38)39/h4-10,12,14-15,20,22-24,34-35H,11,13H2,1-3H3,(H,30,37)(H,31,36)(H,32,33)/t20-,22+,23+,24+/m0/s1.

What are the key properties of N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?

N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide has a molecular weight of 594.64 g/mol, XLogP of 1.98, 13 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)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 10145246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).