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

C24H36N4O7S — CID 58635634

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

N-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (PubChem CID 58635634) has the molecular formula C24H36N4O7S and a molecular weight of 524.64 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
• PubChem CID: 58635634
• Molecular Formula: C24H36N4O7S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.23
• IUPAC Name: N-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
• SMILES: CC(C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1coc(NS(C)(=O)=O)n1
• InChI: InChI=1S/C24H36N4O7S/c1-14(2)12-25-23(32)19(15(3)4)21(30)20(29)17(11-16-9-7-6-8-10-16)26-22(31)18-13-35-24(27-18)28-36(5,33)34/h6-10,13-15,17,19-21,29-30H,11-12H2,1-5H3,(H,25,32)(H,26,31)(H,27,28)/t17-,19+,20+,21+/m0/s1
• InChIKey: QHRJRTVUMNDRKU-OYNPSCLESA-N
• XLogP: 1.15
• TPSA: 170.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (CID 58635634) is N-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for N-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is CC(C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1coc(NS(C)(=O)=O)n1.

What is the InChIKey of N-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?

The InChIKey is QHRJRTVUMNDRKU-OYNPSCLESA-N. The full InChI is InChI=1S/C24H36N4O7S/c1-14(2)12-25-23(32)19(15(3)4)21(30)20(29)17(11-16-9-7-6-8-10-16)26-22(31)18-13-35-24(27-18)28-36(5,33)34/h6-10,13-15,17,19-21,29-30H,11-12H2,1-5H3,(H,25,32)(H,26,31)(H,27,28)/t17-,19+,20+,21+/m0/s1.

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

N-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide has a molecular weight of 524.64 g/mol, XLogP of 1.15, 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)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 58635634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).