ethyl 2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetate

C23H34N6O8 — CID 67009552

About ethyl 2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetate

ethyl 2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetate (PubChem CID 67009552) has the molecular formula C23H34N6O8 and a molecular weight of 522.56 g/mol. Its IUPAC name is ethyl 2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetate
• PubChem CID: 67009552
• Molecular Formula: C23H34N6O8
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.24
• IUPAC Name: ethyl 2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C23H34N6O8/c1-3-37-20(33)12-26-19(32)11-27-21(34)13(2)28-23(36)17(8-9-18(25)31)29-22(35)16(24)10-14-4-6-15(30)7-5-14/h4-7,13,16-17,30H,3,8-12,24H2,1-2H3,(H2,25,31)(H,26,32)(H,27,34)(H,28,36)(H,29,35)/t13-,16-,17-/m0/s1
• InChIKey: QHWOPZLDIDABPJ-JQFCIGGWSA-N
• XLogP: -2.69
• TPSA: 232.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetate (CID 67009552) is ethyl 2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetate is CCOC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1.

What is the InChIKey of ethyl 2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetate?

The InChIKey is QHWOPZLDIDABPJ-JQFCIGGWSA-N. The full InChI is InChI=1S/C23H34N6O8/c1-3-37-20(33)12-26-19(32)11-27-21(34)13(2)28-23(36)17(8-9-18(25)31)29-22(35)16(24)10-14-4-6-15(30)7-5-14/h4-7,13,16-17,30H,3,8-12,24H2,1-2H3,(H2,25,31)(H,26,32)(H,27,34)(H,28,36)(H,29,35)/t13-,16-,17-/m0/s1.

What are the key properties of ethyl 2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetate?

ethyl 2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetate has a molecular weight of 522.56 g/mol, XLogP of -2.69, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 67009552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).