(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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

C42H56N4O6 — CID 59724494

About (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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 59724494) has the molecular formula C42H56N4O6 and a molecular weight of 712.93 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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: 59724494
• Molecular Formula: C42H56N4O6
• Molecular Weight: 712.93 g/mol
• Exact Mass: 712.42
• IUPAC Name: (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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: COc1c(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)cccc1-c1cc(C(=O)NCCc2ccccc2)cc(N(C)C)c1
• InChI: InChI=1S/C42H56N4O6/c1-25-34-21-31(42(34,3)4)22-35(25)44-41(50)38-37(26(2)48)36(24-47)52-46(38)23-28-14-11-15-33(39(28)51-7)29-18-30(20-32(19-29)45(5)6)40(49)43-17-16-27-12-9-8-10-13-27/h8-15,18-20,25-26,31,34-38,47-48H,16-17,21-24H2,1-7H3,(H,43,49)(H,44,50)/t25-,26-,31-,34+,35-,36-,37-,38-/m0/s1
• InChIKey: JKQYCGOEISKULP-URXSTXLNSA-N
• XLogP: 5.06
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.93
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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 59724494) is (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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 COc1c(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)cccc1-c1cc(C(=O)NCCc2ccccc2)cc(N(C)C)c1.

What is the InChIKey of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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 JKQYCGOEISKULP-URXSTXLNSA-N. The full InChI is InChI=1S/C42H56N4O6/c1-25-34-21-31(42(34,3)4)22-35(25)44-41(50)38-37(26(2)48)36(24-47)52-46(38)23-28-14-11-15-33(39(28)51-7)29-18-30(20-32(19-29)45(5)6)40(49)43-17-16-27-12-9-8-10-13-27/h8-15,18-20,25-26,31,34-38,47-48H,16-17,21-24H2,1-7H3,(H,43,49)(H,44,50)/t25-,26-,31-,34+,35-,36-,37-,38-/m0/s1.

What are the key properties of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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 712.93 g/mol, XLogP of 5.06, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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 59724494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).