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

C43H65Br2N5O6 — CID 59724768

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

(3S,4R,5R)-2-[[3-[2,4-dibromo-5-(dimethylamino)-3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59724768) has the molecular formula C43H65Br2N5O6 and a molecular weight of 907.83 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[2,4-dibromo-5-(dimethylamino)-3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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-[2,4-dibromo-5-(dimethylamino)-3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 59724768
• Molecular Formula: C43H65Br2N5O6
• Molecular Weight: 907.83 g/mol
• Exact Mass: 905.33
• IUPAC Name: (3S,4R,5R)-2-[[3-[2,4-dibromo-5-(dimethylamino)-3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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(N(C)C)c(Br)c(C(=O)N[C@H](CN(C)C)CC(C)(C)C)c1Br
• InChI: InChI=1S/C43H65Br2N5O6/c1-23-30-16-26(43(30,6)7)17-31(23)47-41(54)38-34(24(2)52)33(22-51)56-50(38)20-25-14-13-15-28(39(25)55-12)29-18-32(49(10)11)37(45)35(36(29)44)40(53)46-27(21-48(8)9)19-42(3,4)5/h13-15,18,23-24,26-27,30-31,33-34,38,51-52H,16-17,19-22H2,1-12H3,(H,46,53)(H,47,54)/t23-,24-,26-,27-,30-,31-,33-,34+,38-/m0/s1
• InChIKey: UIUDLVYFUBIPAG-POHPPNAXSA-N
• XLogP: 6.71
• TPSA: 126.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.83
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[2,4-dibromo-5-(dimethylamino)-3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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-[2,4-dibromo-5-(dimethylamino)-3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59724768) is (3S,4R,5R)-2-[[3-[2,4-dibromo-5-(dimethylamino)-3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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-[2,4-dibromo-5-(dimethylamino)-3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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-[2,4-dibromo-5-(dimethylamino)-3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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(N(C)C)c(Br)c(C(=O)N[C@H](CN(C)C)CC(C)(C)C)c1Br.

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

The InChIKey is UIUDLVYFUBIPAG-POHPPNAXSA-N. The full InChI is InChI=1S/C43H65Br2N5O6/c1-23-30-16-26(43(30,6)7)17-31(23)47-41(54)38-34(24(2)52)33(22-51)56-50(38)20-25-14-13-15-28(39(25)55-12)29-18-32(49(10)11)37(45)35(36(29)44)40(53)46-27(21-48(8)9)19-42(3,4)5/h13-15,18,23-24,26-27,30-31,33-34,38,51-52H,16-17,19-22H2,1-12H3,(H,46,53)(H,47,54)/t23-,24-,26-,27-,30-,31-,33-,34+,38-/m0/s1.

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

(3S,4R,5R)-2-[[3-[2,4-dibromo-5-(dimethylamino)-3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 907.83 g/mol, XLogP of 6.71, 14 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-[2,4-dibromo-5-(dimethylamino)-3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59724768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).