(4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

C29H43N3O4 — CID 133077963

About (4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

(4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 133077963) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is (4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

• Compound Name: (4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• PubChem CID: 133077963
• Molecular Formula: C29H43N3O4
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.33
• IUPAC Name: (4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• SMILES: CCN1CCCCCCN(C(=O)c2cc(CC(C)C)no2)[C@@H](CC(C)C)COc2ccccc2C1=O
• InChI: InChI=1S/C29H43N3O4/c1-6-31-15-11-7-8-12-16-32(29(34)27-19-23(30-36-27)17-21(2)3)24(18-22(4)5)20-35-26-14-10-9-13-25(26)28(31)33/h9-10,13-14,19,21-22,24H,6-8,11-12,15-18,20H2,1-5H3/t24-/m0/s1
• InChIKey: MFXINLAHJYLBEB-DEOSSOPVSA-N
• XLogP: 5.85
• TPSA: 75.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The IUPAC name of (4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 133077963) is (4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

What is the SMILES notation for (4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The canonical SMILES for (4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is CCN1CCCCCCN(C(=O)c2cc(CC(C)C)no2)[C@@H](CC(C)C)COc2ccccc2C1=O.

What is the InChIKey of (4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The InChIKey is MFXINLAHJYLBEB-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-6-31-15-11-7-8-12-16-32(29(34)27-19-23(30-36-27)17-21(2)3)24(18-22(4)5)20-35-26-14-10-9-13-25(26)28(31)33/h9-10,13-14,19,21-22,24H,6-8,11-12,15-18,20H2,1-5H3/t24-/m0/s1.

What are the key properties of (4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

(4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 497.68 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 133077963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).