(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-2-methoxyphenyl]-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

C44H60N4O7 — CID 58419849

About (3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-2-methoxyphenyl]-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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-2-methoxyphenyl]-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 58419849) has the molecular formula C44H60N4O7 and a molecular weight of 756.99 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-2-methoxyphenyl]-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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-2-methoxyphenyl]-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: 58419849
• Molecular Formula: C44H60N4O7
• Molecular Weight: 756.99 g/mol
• Exact Mass: 756.45
• IUPAC Name: (3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-2-methoxyphenyl]-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: 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-c1cccc(C(=O)N[C@H](Cc2ccccc2)CN(C)C)c1OC
• InChI: InChI=1S/C44H60N4O7/c1-26-35-21-30(44(35,3)4)22-36(26)46-43(52)39-38(27(2)50)37(25-49)55-48(39)23-29-16-12-17-32(40(29)53-7)33-18-13-19-34(41(33)54-8)42(51)45-31(24-47(5)6)20-28-14-10-9-11-15-28/h9-19,26-27,30-31,35-39,49-50H,20-25H2,1-8H3,(H,45,51)(H,46,52)/t26-,27-,30+,31+,35+,36-,37-,38-,39-/m0/s1
• InChIKey: DUCBFOPJDFNCMY-NZPRPHISSA-N
• XLogP: 4.93
• TPSA: 132.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.99
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-2-methoxyphenyl]-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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-2-methoxyphenyl]-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 58419849) is (3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-2-methoxyphenyl]-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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-2-methoxyphenyl]-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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-2-methoxyphenyl]-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 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-c1cccc(C(=O)N[C@H](Cc2ccccc2)CN(C)C)c1OC.

What is the InChIKey of (3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-2-methoxyphenyl]-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 DUCBFOPJDFNCMY-NZPRPHISSA-N. The full InChI is InChI=1S/C44H60N4O7/c1-26-35-21-30(44(35,3)4)22-36(26)46-43(52)39-38(27(2)50)37(25-49)55-48(39)23-29-16-12-17-32(40(29)53-7)33-18-13-19-34(41(33)54-8)42(51)45-31(24-47(5)6)20-28-14-10-9-11-15-28/h9-19,26-27,30-31,35-39,49-50H,20-25H2,1-8H3,(H,45,51)(H,46,52)/t26-,27-,30+,31+,35+,36-,37-,38-,39-/m0/s1.

What are the key properties of (3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-2-methoxyphenyl]-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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-2-methoxyphenyl]-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 756.99 g/mol, XLogP of 4.93, 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-[3-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-2-methoxyphenyl]-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 58419849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).