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

C28H44N2O4 — CID 133079527

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

(4S)-12-ethyl-4-(2-methylpropyl)-5-[2-(oxan-2-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 133079527) has the molecular formula C28H44N2O4 and a molecular weight of 472.67 g/mol. Its IUPAC name is (4S)-12-ethyl-4-(2-methylpropyl)-5-[2-(oxan-2-yl)acetyl]-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-[2-(oxan-2-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• PubChem CID: 133079527
• Molecular Formula: C28H44N2O4
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.33
• IUPAC Name: (4S)-12-ethyl-4-(2-methylpropyl)-5-[2-(oxan-2-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• SMILES: CCN1CCCCCCN(C(=O)CC2CCCCO2)[C@@H](CC(C)C)COc2ccccc2C1=O
• InChI: InChI=1S/C28H44N2O4/c1-4-29-16-10-5-6-11-17-30(27(31)20-24-13-9-12-18-33-24)23(19-22(2)3)21-34-26-15-8-7-14-25(26)28(29)32/h7-8,14-15,22-24H,4-6,9-13,16-21H2,1-3H3/t23-,24?/m0/s1
• InChIKey: XRNUVJNVFZCCKY-UXMRNZNESA-N
• XLogP: 5.30
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-12-ethyl-4-(2-methylpropyl)-5-[2-(oxan-2-yl)acetyl]-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-[2-(oxan-2-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 133079527) is (4S)-12-ethyl-4-(2-methylpropyl)-5-[2-(oxan-2-yl)acetyl]-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-[2-(oxan-2-yl)acetyl]-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-[2-(oxan-2-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is CCN1CCCCCCN(C(=O)CC2CCCCO2)[C@@H](CC(C)C)COc2ccccc2C1=O.

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

The InChIKey is XRNUVJNVFZCCKY-UXMRNZNESA-N. The full InChI is InChI=1S/C28H44N2O4/c1-4-29-16-10-5-6-11-17-30(27(31)20-24-13-9-12-18-33-24)23(19-22(2)3)21-34-26-15-8-7-14-25(26)28(29)32/h7-8,14-15,22-24H,4-6,9-13,16-21H2,1-3H3/t23-,24?/m0/s1.

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

(4S)-12-ethyl-4-(2-methylpropyl)-5-[2-(oxan-2-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 472.67 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-12-ethyl-4-(2-methylpropyl)-5-[2-(oxan-2-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 133079527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).