5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid

C24H34N4O8 — CID 131981669

About 5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid

5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 131981669) has the molecular formula C24H34N4O8 and a molecular weight of 506.56 g/mol. Its IUPAC name is 5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 131981669
• Molecular Formula: C24H34N4O8
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.24
• IUPAC Name: 5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCC(=O)O)C(C)C)cc1
• InChI: InChI=1S/C24H34N4O8/c1-14(2)21(28-19(30)6-5-7-20(31)32)23(34)26-16(4)22(33)27-18-10-8-17(9-11-18)13-36-24(35)25-12-15(3)29/h8-11,14,16,21H,5-7,12-13H2,1-4H3,(H,25,35)(H,26,34)(H,27,33)(H,28,30)(H,31,32)/t16-,21-/m0/s1
• InChIKey: OCGKGIKMBFTNBQ-KKSFZXQISA-N
• XLogP: 1.34
• TPSA: 180.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid (CID 131981669) is 5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid is CC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCC(=O)O)C(C)C)cc1.

What is the InChIKey of 5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is OCGKGIKMBFTNBQ-KKSFZXQISA-N. The full InChI is InChI=1S/C24H34N4O8/c1-14(2)21(28-19(30)6-5-7-20(31)32)23(34)26-16(4)22(33)27-18-10-8-17(9-11-18)13-36-24(35)25-12-15(3)29/h8-11,14,16,21H,5-7,12-13H2,1-4H3,(H,25,35)(H,26,34)(H,27,33)(H,28,30)(H,31,32)/t16-,21-/m0/s1.

What are the key properties of 5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid?

5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 506.56 g/mol, XLogP of 1.34, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 131981669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).