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

C41H62N4O7 — CID 58420194

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

(3S,4S,5R)-2-[[3-[5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-2-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58420194) has the molecular formula C41H62N4O7 and a molecular weight of 722.97 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-2-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-2-[[3-[5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-2-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58420194
• Molecular Formula: C41H62N4O7
• Molecular Weight: 722.97 g/mol
• Exact Mass: 722.46
• IUPAC Name: (3S,4S,5R)-2-[[3-[5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-2-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1ccc(C(=O)N[C@@H](CC(C)C)CN(C)C)cc1-c1cccc(CN2O[C@@H](CO)[C@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c1OC
• InChI: InChI=1S/C41H62N4O7/c1-23(2)16-29(21-44(7)8)42-39(48)26-14-15-34(50-9)31(17-26)30-13-11-12-27(38(30)51-10)20-45-37(36(25(4)47)35(22-46)52-45)40(49)43-33-19-28-18-32(24(33)3)41(28,5)6/h11-15,17,23-25,28-29,32-33,35-37,46-47H,16,18-22H2,1-10H3,(H,42,48)(H,43,49)/t24-,25-,28+,29-,32-,33-,35-,36-,37-/m0/s1
• InChIKey: NOEYCTDLFJRXDI-ZWMPXBQMSA-N
• XLogP: 4.74
• TPSA: 132.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.97
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-2-[[3-[5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-2-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58420194) is (3S,4S,5R)-2-[[3-[5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-2-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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,4S,5R)-2-[[3-[5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-2-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4S,5R)-2-[[3-[5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-2-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1ccc(C(=O)N[C@@H](CC(C)C)CN(C)C)cc1-c1cccc(CN2O[C@@H](CO)[C@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c1OC.

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

The InChIKey is NOEYCTDLFJRXDI-ZWMPXBQMSA-N. The full InChI is InChI=1S/C41H62N4O7/c1-23(2)16-29(21-44(7)8)42-39(48)26-14-15-34(50-9)31(17-26)30-13-11-12-27(38(30)51-10)20-45-37(36(25(4)47)35(22-46)52-45)40(49)43-33-19-28-18-32(24(33)3)41(28,5)6/h11-15,17,23-25,28-29,32-33,35-37,46-47H,16,18-22H2,1-10H3,(H,42,48)(H,43,49)/t24-,25-,28+,29-,32-,33-,35-,36-,37-/m0/s1.

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

(3S,4S,5R)-2-[[3-[5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-2-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 722.97 g/mol, XLogP of 4.74, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-2-[[3-[5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-2-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58420194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).