(5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one

C27H30N2O4 — CID 148515091

About (5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one

(5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 148515091) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is (5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 148515091
• Molecular Formula: C27H30N2O4
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.22
• IUPAC Name: (5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one
• SMILES: CC(=O)CC[C@H]1CN(c2ccc(C34CC3CN(C(=O)CCc3ccccc3)C4)cc2)C(=O)O1
• InChI: InChI=1S/C27H30N2O4/c1-19(30)7-13-24-17-29(26(32)33-24)23-11-9-21(10-12-23)27-15-22(27)16-28(18-27)25(31)14-8-20-5-3-2-4-6-20/h2-6,9-12,22,24H,7-8,13-18H2,1H3/t22?,24-,27?/m0/s1
• InChIKey: MNGVSKIELFBZLH-CRIAOJQNSA-N
• XLogP: 4.11
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one (CID 148515091) is (5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one is CC(=O)CC[C@H]1CN(c2ccc(C34CC3CN(C(=O)CCc3ccccc3)C4)cc2)C(=O)O1.

What is the InChIKey of (5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one?

The InChIKey is MNGVSKIELFBZLH-CRIAOJQNSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-19(30)7-13-24-17-29(26(32)33-24)23-11-9-21(10-12-23)27-15-22(27)16-28(18-27)25(31)14-8-20-5-3-2-4-6-20/h2-6,9-12,22,24H,7-8,13-18H2,1H3/t22?,24-,27?/m0/s1.

What are the key properties of (5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one?

(5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 446.55 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 148515091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).