(3S,4R,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-(methylcarbamoyl)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

C35H49ClN4O6 — CID 59724923

About (3S,4R,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-(methylcarbamoyl)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-[[6-chloro-3-[3-(dimethylamino)-5-(methylcarbamoyl)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 59724923) has the molecular formula C35H49ClN4O6 and a molecular weight of 657.25 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-(methylcarbamoyl)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-[[6-chloro-3-[3-(dimethylamino)-5-(methylcarbamoyl)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: 59724923
• Molecular Formula: C35H49ClN4O6
• Molecular Weight: 657.25 g/mol
• Exact Mass: 656.33
• IUPAC Name: (3S,4R,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-(methylcarbamoyl)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: CNC(=O)c1cc(-c2ccc(Cl)c(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/C35H49ClN4O6/c1-18-26-14-22(35(26,3)4)15-28(18)38-34(44)31-30(19(2)42)29(17-41)46-40(31)16-25-27(36)10-9-24(32(25)45-8)20-11-21(33(43)37-5)13-23(12-20)39(6)7/h9-13,18-19,22,26,28-31,41-42H,14-17H2,1-8H3,(H,37,43)(H,38,44)/t18-,19-,22+,26+,28-,29-,30+,31-/m0/s1
• InChIKey: QIITYBCIYQPDHQ-UDEMCTLESA-N
• XLogP: 4.10
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.25
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-(methylcarbamoyl)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-[[6-chloro-3-[3-(dimethylamino)-5-(methylcarbamoyl)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 59724923) is (3S,4R,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-(methylcarbamoyl)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-[[6-chloro-3-[3-(dimethylamino)-5-(methylcarbamoyl)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-[[6-chloro-3-[3-(dimethylamino)-5-(methylcarbamoyl)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 CNC(=O)c1cc(-c2ccc(Cl)c(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-[[6-chloro-3-[3-(dimethylamino)-5-(methylcarbamoyl)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 QIITYBCIYQPDHQ-UDEMCTLESA-N. The full InChI is InChI=1S/C35H49ClN4O6/c1-18-26-14-22(35(26,3)4)15-28(18)38-34(44)31-30(19(2)42)29(17-41)46-40(31)16-25-27(36)10-9-24(32(25)45-8)20-11-21(33(43)37-5)13-23(12-20)39(6)7/h9-13,18-19,22,26,28-31,41-42H,14-17H2,1-8H3,(H,37,43)(H,38,44)/t18-,19-,22+,26+,28-,29-,30+,31-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-(methylcarbamoyl)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-[[6-chloro-3-[3-(dimethylamino)-5-(methylcarbamoyl)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 657.25 g/mol, XLogP of 4.10, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-(methylcarbamoyl)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 59724923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).