ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

C30H40N2O5 — CID 14461637

About ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (PubChem CID 14461637) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
• PubChem CID: 14461637
• Molecular Formula: C30H40N2O5
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.29
• IUPAC Name: ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
• SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)OC(C)(C)C)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C30H40N2O5/c1-6-36-29(35)26(18-15-22-11-8-7-9-12-22)31-21(2)28(34)32(20-27(33)37-30(3,4)5)25-17-16-23-13-10-14-24(23)19-25/h7-9,11-12,16-17,19,21,26,31H,6,10,13-15,18,20H2,1-5H3/t21-,26-/m0/s1
• InChIKey: AREPXJKRHXBHAZ-LVXARBLLSA-N
• XLogP: 4.39
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

The IUPAC name of ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (CID 14461637) is ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

What is the SMILES notation for ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

The canonical SMILES for ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)OC(C)(C)C)c1ccc2c(c1)CCC2.

What is the InChIKey of ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

The InChIKey is AREPXJKRHXBHAZ-LVXARBLLSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-6-36-29(35)26(18-15-22-11-8-7-9-12-22)31-21(2)28(34)32(20-27(33)37-30(3,4)5)25-17-16-23-13-10-14-24(23)19-25/h7-9,11-12,16-17,19,21,26,31H,6,10,13-15,18,20H2,1-5H3/t21-,26-/m0/s1.

What are the key properties of ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 508.66 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 14461637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).