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

C31H44N2O6 — CID 133078058

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

(4S)-12-(2-methoxyethyl)-5-[2-(2-methoxyphenoxy)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 133078058) has the molecular formula C31H44N2O6 and a molecular weight of 540.70 g/mol. Its IUPAC name is (4S)-12-(2-methoxyethyl)-5-[2-(2-methoxyphenoxy)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

• Compound Name: (4S)-12-(2-methoxyethyl)-5-[2-(2-methoxyphenoxy)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• PubChem CID: 133078058
• Molecular Formula: C31H44N2O6
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.32
• IUPAC Name: (4S)-12-(2-methoxyethyl)-5-[2-(2-methoxyphenoxy)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• SMILES: COCCN1CCCCCCN(C(=O)COc2ccccc2OC)[C@@H](CC(C)C)COc2ccccc2C1=O
• InChI: InChI=1S/C31H44N2O6/c1-24(2)21-25-22-38-27-14-8-7-13-26(27)31(35)32(19-20-36-3)17-11-5-6-12-18-33(25)30(34)23-39-29-16-10-9-15-28(29)37-4/h7-10,13-16,24-25H,5-6,11-12,17-23H2,1-4H3/t25-/m0/s1
• InChIKey: DVXOOICMTYAIAB-VWLOTQADSA-N
• XLogP: 5.06
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-12-(2-methoxyethyl)-5-[2-(2-methoxyphenoxy)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 133078058) is (4S)-12-(2-methoxyethyl)-5-[2-(2-methoxyphenoxy)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

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

The canonical SMILES for (4S)-12-(2-methoxyethyl)-5-[2-(2-methoxyphenoxy)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is COCCN1CCCCCCN(C(=O)COc2ccccc2OC)[C@@H](CC(C)C)COc2ccccc2C1=O.

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

The InChIKey is DVXOOICMTYAIAB-VWLOTQADSA-N. The full InChI is InChI=1S/C31H44N2O6/c1-24(2)21-25-22-38-27-14-8-7-13-26(27)31(35)32(19-20-36-3)17-11-5-6-12-18-33(25)30(34)23-39-29-16-10-9-15-28(29)37-4/h7-10,13-16,24-25H,5-6,11-12,17-23H2,1-4H3/t25-/m0/s1.

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

(4S)-12-(2-methoxyethyl)-5-[2-(2-methoxyphenoxy)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 540.70 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-12-(2-methoxyethyl)-5-[2-(2-methoxyphenoxy)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 133078058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).