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

C42H65N5O6 — CID 59725168

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

(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(3S)-1-(dimethylamino)-3-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59725168) has the molecular formula C42H65N5O6 and a molecular weight of 736.01 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(3S)-1-(dimethylamino)-3-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-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-(dimethylamino)-5-[[(3S)-1-(dimethylamino)-3-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 59725168
• Molecular Formula: C42H65N5O6
• Molecular Weight: 736.01 g/mol
• Exact Mass: 735.49
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(3S)-1-(dimethylamino)-3-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CC[C@H](C)C(CN(C)C)NC(=O)c1cc(-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)cc(N(C)C)c1
• InChI: InChI=1S/C42H65N5O6/c1-12-24(2)35(22-45(7)8)44-40(50)29-16-28(17-31(18-29)46(9)10)32-15-13-14-27(39(32)52-11)21-47-38(37(26(4)49)36(23-48)53-47)41(51)43-34-20-30-19-33(25(34)3)42(30,5)6/h13-18,24-26,30,33-38,48-49H,12,19-23H2,1-11H3,(H,43,51)(H,44,50)/t24-,25-,26-,30+,33+,34-,35?,36-,37+,38-/m0/s1
• InChIKey: BRNWFJDXFZAKOY-OVCZHKIESA-N
• XLogP: 4.79
• TPSA: 126.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.01
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(3S)-1-(dimethylamino)-3-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-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-(dimethylamino)-5-[[(3S)-1-(dimethylamino)-3-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59725168) is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(3S)-1-(dimethylamino)-3-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-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-(dimethylamino)-5-[[(3S)-1-(dimethylamino)-3-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-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-(dimethylamino)-5-[[(3S)-1-(dimethylamino)-3-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CC[C@H](C)C(CN(C)C)NC(=O)c1cc(-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)cc(N(C)C)c1.

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

The InChIKey is BRNWFJDXFZAKOY-OVCZHKIESA-N. The full InChI is InChI=1S/C42H65N5O6/c1-12-24(2)35(22-45(7)8)44-40(50)29-16-28(17-31(18-29)46(9)10)32-15-13-14-27(39(32)52-11)21-47-38(37(26(4)49)36(23-48)53-47)41(51)43-34-20-30-19-33(25(34)3)42(30,5)6/h13-18,24-26,30,33-38,48-49H,12,19-23H2,1-11H3,(H,43,51)(H,44,50)/t24-,25-,26-,30+,33+,34-,35?,36-,37+,38-/m0/s1.

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

(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(3S)-1-(dimethylamino)-3-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 736.01 g/mol, XLogP of 4.79, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(3S)-1-(dimethylamino)-3-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59725168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).