(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(methylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C41H63N5O6 — CID 59725094

About (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(methylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(methylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59725094) has the molecular formula C41H63N5O6 and a molecular weight of 721.98 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(methylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(methylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 59725094
• Molecular Formula: C41H63N5O6
• Molecular Weight: 721.98 g/mol
• Exact Mass: 721.48
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(methylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CNc1cc(C(=O)N[C@@H](CC(C)C)CN(C)C)cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@@H]4C[C@H]([C@@H]3C)C4(C)C)c2OC)c1
• InChI: InChI=1S/C41H63N5O6/c1-23(2)14-31(21-45(8)9)43-39(49)28-15-27(16-30(17-28)42-7)32-13-11-12-26(38(32)51-10)20-46-37(36(25(4)48)35(22-47)52-46)40(50)44-34-19-29-18-33(24(34)3)41(29,5)6/h11-13,15-17,23-25,29,31,33-37,42,47-48H,14,18-22H2,1-10H3,(H,43,49)(H,44,50)/t24-,25-,29-,31-,33+,34-,35-,36+,37-/m0/s1
• InChIKey: XKKNMSFEDFCAGS-OFJVQPFBSA-N
• XLogP: 4.77
• TPSA: 135.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.98
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(methylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(methylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59725094) is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(methylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(methylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(methylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CNc1cc(C(=O)N[C@@H](CC(C)C)CN(C)C)cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@@H]4C[C@H]([C@@H]3C)C4(C)C)c2OC)c1.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(methylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is XKKNMSFEDFCAGS-OFJVQPFBSA-N. The full InChI is InChI=1S/C41H63N5O6/c1-23(2)14-31(21-45(8)9)43-39(49)28-15-27(16-30(17-28)42-7)32-13-11-12-26(38(32)51-10)20-46-37(36(25(4)48)35(22-47)52-46)40(50)44-34-19-29-18-33(24(34)3)41(29,5)6/h11-13,15-17,23-25,29,31,33-37,42,47-48H,14,18-22H2,1-10H3,(H,43,49)(H,44,50)/t24-,25-,29-,31-,33+,34-,35-,36+,37-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(methylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(methylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 721.98 g/mol, XLogP of 4.77, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(methylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59725094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).