tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate

C31H42N2O7 — CID 155088673

About tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate

tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate (PubChem CID 155088673) has the molecular formula C31H42N2O7 and a molecular weight of 554.68 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate
• PubChem CID: 155088673
• Molecular Formula: C31H42N2O7
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.30
• IUPAC Name: tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate
• SMILES: CC(C)C1COC(=O)N1C(=O)[C@H](C)[C@@H](O)[C@H](CCc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H42N2O7/c1-20(2)26-19-39-30(37)33(26)28(35)21(3)27(34)25(32-29(36)40-31(4,5)6)17-14-22-12-15-24(16-13-22)38-18-23-10-8-7-9-11-23/h7-13,15-16,20-21,25-27,34H,14,17-19H2,1-6H3,(H,32,36)/t21-,25+,26?,27-/m1/s1
• InChIKey: CVUNXEJGPDADAI-DQXXAIGGSA-N
• XLogP: 5.09
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate (CID 155088673) is tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate is CC(C)C1COC(=O)N1C(=O)[C@H](C)[C@@H](O)[C@H](CCc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate?

The InChIKey is CVUNXEJGPDADAI-DQXXAIGGSA-N. The full InChI is InChI=1S/C31H42N2O7/c1-20(2)26-19-39-30(37)33(26)28(35)21(3)27(34)25(32-29(36)40-31(4,5)6)17-14-22-12-15-24(16-13-22)38-18-23-10-8-7-9-11-23/h7-13,15-16,20-21,25-27,34H,14,17-19H2,1-6H3,(H,32,36)/t21-,25+,26?,27-/m1/s1.

What are the key properties of tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate?

tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate has a molecular weight of 554.68 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate is sourced from PubChem (CID 155088673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).