(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]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

C44H58N4O7 — CID 59724595

About (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]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-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]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 59724595) has the molecular formula C44H58N4O7 and a molecular weight of 754.97 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]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-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]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: 59724595
• Molecular Formula: C44H58N4O7
• Molecular Weight: 754.97 g/mol
• Exact Mass: 754.43
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]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: 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)N(C)C(=O)CCc2ccccc2)cc(N(C)C)c1
• InChI: InChI=1S/C44H58N4O7/c1-26-35-22-32(44(35,3)4)23-36(26)45-42(52)40-39(27(2)50)37(25-49)55-48(40)24-29-15-12-16-34(41(29)54-8)30-19-31(21-33(20-30)46(5)6)43(53)47(7)38(51)18-17-28-13-10-9-11-14-28/h9-16,19-21,26-27,32,35-37,39-40,49-50H,17-18,22-25H2,1-8H3,(H,45,52)/t26-,27-,32+,35+,36-,37-,39+,40-/m0/s1
• InChIKey: USKWUZATUOHGMN-AAURQFKBSA-N
• XLogP: 5.32
• TPSA: 131.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.97
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]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-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]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 59724595) is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]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-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]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-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]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 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)N(C)C(=O)CCc2ccccc2)cc(N(C)C)c1.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]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 USKWUZATUOHGMN-AAURQFKBSA-N. The full InChI is InChI=1S/C44H58N4O7/c1-26-35-22-32(44(35,3)4)23-36(26)45-42(52)40-39(27(2)50)37(25-49)55-48(40)24-29-15-12-16-34(41(29)54-8)30-19-31(21-33(20-30)46(5)6)43(53)47(7)38(51)18-17-28-13-10-9-11-14-28/h9-16,19-21,26-27,32,35-37,39-40,49-50H,17-18,22-25H2,1-8H3,(H,45,52)/t26-,27-,32+,35+,36-,37-,39+,40-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]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-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]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 754.97 g/mol, XLogP of 5.32, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]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 59724595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).