ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate

C34H47N5O9S — CID 10952607

About ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate

ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 10952607) has the molecular formula C34H47N5O9S and a molecular weight of 701.84 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 10952607
• Molecular Formula: C34H47N5O9S
• Molecular Weight: 701.84 g/mol
• Exact Mass: 701.31
• IUPAC Name: ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
• SMILES: CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H47N5O9S/c1-6-47-32(45)25(16-17-49-5)38-31(44)27(18-22-10-8-7-9-11-22)37-29(42)21-35-28(41)20-36-30(43)26(39-33(46)48-34(2,3)4)19-23-12-14-24(40)15-13-23/h7-15,25-27,40H,6,16-21H2,1-5H3,(H,35,41)(H,36,43)(H,37,42)(H,38,44)(H,39,46)/t25-,26-,27-/m0/s1
• InChIKey: AKSBUQOXRPXVCO-QKDODKLFSA-N
• XLogP: 1.59
• TPSA: 201.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.84
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate (CID 10952607) is ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is AKSBUQOXRPXVCO-QKDODKLFSA-N. The full InChI is InChI=1S/C34H47N5O9S/c1-6-47-32(45)25(16-17-49-5)38-31(44)27(18-22-10-8-7-9-11-22)37-29(42)21-35-28(41)20-36-30(43)26(39-33(46)48-34(2,3)4)19-23-12-14-24(40)15-13-23/h7-15,25-27,40H,6,16-21H2,1-5H3,(H,35,41)(H,36,43)(H,37,42)(H,38,44)(H,39,46)/t25-,26-,27-/m0/s1.

What are the key properties of ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?

ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 701.84 g/mol, XLogP of 1.59, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 10952607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).