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

C46H63N5O8 — CID 59724995

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

(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59724995) has the molecular formula C46H63N5O8 and a molecular weight of 814.04 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,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-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 59724995
• Molecular Formula: C46H63N5O8
• Molecular Weight: 814.04 g/mol
• Exact Mass: 813.47
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1ccc(C[C@H](NC(=O)c2cc(-c3cccc(CN4O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]4C(=O)NC4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)c3OC)cc(N(C)C)c2)C(=O)N(C)C)cc1
• InChI: InChI=1S/C46H63N5O8/c1-26-36-22-32(46(36,3)4)23-37(26)47-44(55)41-40(27(2)53)39(25-52)59-51(41)24-29-12-11-13-35(42(29)58-10)30-19-31(21-33(20-30)49(5)6)43(54)48-38(45(56)50(7)8)18-28-14-16-34(57-9)17-15-28/h11-17,19-21,26-27,32,36-41,52-53H,18,22-25H2,1-10H3,(H,47,55)(H,48,54)/t26-,27-,32+,36-,37?,38-,39-,40+,41-/m0/s1
• InChIKey: TUIXDIRZJGEJSQ-LAPBEYDBSA-N
• XLogP: 4.53
• TPSA: 153.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	814.04
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,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-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59724995) is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,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-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,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-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1ccc(C[C@H](NC(=O)c2cc(-c3cccc(CN4O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]4C(=O)NC4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)c3OC)cc(N(C)C)c2)C(=O)N(C)C)cc1.

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

The InChIKey is TUIXDIRZJGEJSQ-LAPBEYDBSA-N. The full InChI is InChI=1S/C46H63N5O8/c1-26-36-22-32(46(36,3)4)23-37(26)47-44(55)41-40(27(2)53)39(25-52)59-51(41)24-29-12-11-13-35(42(29)58-10)30-19-31(21-33(20-30)49(5)6)43(54)48-38(45(56)50(7)8)18-28-14-16-34(57-9)17-15-28/h11-17,19-21,26-27,32,36-41,52-53H,18,22-25H2,1-10H3,(H,47,55)(H,48,54)/t26-,27-,32+,36-,37?,38-,39-,40+,41-/m0/s1.

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

(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 814.04 g/mol, XLogP of 4.53, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59724995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).