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

C35H48N4O6 — CID 58598127

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

(3S,4R,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58598127) has the molecular formula C35H48N4O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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-[3-(2-acetamidoethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58598127
• Molecular Formula: C35H48N4O6
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.36
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CC(=O)NCCNC(=O)c1cccc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@@H]4C[C@H]([C@@H]3C)C4(C)C)c2)c1
• InChI: InChI=1S/C35H48N4O6/c1-20-28-16-27(35(28,4)5)17-29(20)38-34(44)32-31(21(2)41)30(19-40)45-39(32)18-23-8-6-9-24(14-23)25-10-7-11-26(15-25)33(43)37-13-12-36-22(3)42/h6-11,14-15,20-21,27-32,40-41H,12-13,16-19H2,1-5H3,(H,36,42)(H,37,43)(H,38,44)/t20-,21-,27-,28+,29-,30-,31+,32-/m0/s1
• InChIKey: XZINULXZSSRSJC-SCKZZYCJSA-N
• XLogP: 2.88
• TPSA: 140.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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-[3-(2-acetamidoethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58598127) is (3S,4R,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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-[3-(2-acetamidoethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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-[3-(2-acetamidoethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CC(=O)NCCNC(=O)c1cccc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@@H]4C[C@H]([C@@H]3C)C4(C)C)c2)c1.

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

The InChIKey is XZINULXZSSRSJC-SCKZZYCJSA-N. The full InChI is InChI=1S/C35H48N4O6/c1-20-28-16-27(35(28,4)5)17-29(20)38-34(44)32-31(21(2)41)30(19-40)45-39(32)18-23-8-6-9-24(14-23)25-10-7-11-26(15-25)33(43)37-13-12-36-22(3)42/h6-11,14-15,20-21,27-32,40-41H,12-13,16-19H2,1-5H3,(H,36,42)(H,37,43)(H,38,44)/t20-,21-,27-,28+,29-,30-,31+,32-/m0/s1.

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

(3S,4R,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 620.79 g/mol, XLogP of 2.88, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58598127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).