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

C43H56N4O6 — CID 89268955

About (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 89268955) has the molecular formula C43H56N4O6 and a molecular weight of 724.94 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 89268955
• Molecular Formula: C43H56N4O6
• Molecular Weight: 724.94 g/mol
• Exact Mass: 724.42
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3cc(C(=O)N(C)C(=O)CCc4ccccc4)cc(N(C)C)c3)c2)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C43H56N4O6/c1-26-35-22-33(43(35,3)4)23-36(26)44-41(51)40-39(27(2)49)37(25-48)53-47(40)24-29-14-11-15-30(18-29)31-19-32(21-34(20-31)45(5)6)42(52)46(7)38(50)17-16-28-12-9-8-10-13-28/h8-15,18-21,26-27,33,35-37,39-40,48-49H,16-17,22-25H2,1-7H3,(H,44,51)/t26-,27-,33+,35-,36-,37-,39+,40-/m0/s1
• InChIKey: PDZAOWZANCYOAG-VUQLFVIPSA-N
• XLogP: 5.31
• TPSA: 122.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.94
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 89268955) is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3cc(C(=O)N(C)C(=O)CCc4ccccc4)cc(N(C)C)c3)c2)C[C@H]2C[C@@H]1C2(C)C.

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

The InChIKey is PDZAOWZANCYOAG-VUQLFVIPSA-N. The full InChI is InChI=1S/C43H56N4O6/c1-26-35-22-33(43(35,3)4)23-36(26)44-41(51)40-39(27(2)49)37(25-48)53-47(40)24-29-14-11-15-30(18-29)31-19-32(21-34(20-31)45(5)6)42(52)46(7)38(50)17-16-28-12-9-8-10-13-28/h8-15,18-21,26-27,33,35-37,39-40,48-49H,16-17,22-25H2,1-7H3,(H,44,51)/t26-,27-,33+,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]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 724.94 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 89268955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).