ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

C24H36N2O4 — CID 155537839

About ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (PubChem CID 155537839) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
• PubChem CID: 155537839
• Molecular Formula: C24H36N2O4
• Molecular Weight: 416.56 g/mol
• Exact Mass: 416.27
• IUPAC Name: ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
• SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1C2CCCCC2C[C@H]1CO
• InChI: InChI=1S/C24H36N2O4/c1-3-30-24(29)21(14-13-18-9-5-4-6-10-18)25-17(2)23(28)26-20(16-27)15-19-11-7-8-12-22(19)26/h4-6,9-10,17,19-22,25,27H,3,7-8,11-16H2,1-2H3/t17-,19?,20+,21+,22?/m1/s1
• InChIKey: XJOZHTONLIVREV-AZEKMVAXSA-N
• XLogP: 2.68
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.56
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

The IUPAC name of ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (CID 155537839) is ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

What is the SMILES notation for ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

The canonical SMILES for ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1C2CCCCC2C[C@H]1CO.

What is the InChIKey of ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

The InChIKey is XJOZHTONLIVREV-AZEKMVAXSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-3-30-24(29)21(14-13-18-9-5-4-6-10-18)25-17(2)23(28)26-20(16-27)15-19-11-7-8-12-22(19)26/h4-6,9-10,17,19-22,25,27H,3,7-8,11-16H2,1-2H3/t17-,19?,20+,21+,22?/m1/s1.

What are the key properties of ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 416.56 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 155537839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).