2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide

C22H40N4O4 — CID 162277558

About 2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide

2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide (PubChem CID 162277558) has the molecular formula C22H40N4O4 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide
• PubChem CID: 162277558
• Molecular Formula: C22H40N4O4
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.30
• IUPAC Name: 2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)C(NC(=O)[C@H](C)N(C)C(C)=O)C(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H40N4O4/c1-8-15(4)19(22(30)26-12-10-9-11-13-26)24-21(29)18(14(2)3)23-20(28)16(5)25(7)17(6)27/h14-16,18-19H,8-13H2,1-7H3,(H,23,28)(H,24,29)/t15-,16-,18?,19-/m0/s1
• InChIKey: XJYLVMVAHHUHAN-TZEXOCCPSA-N
• XLogP: 1.54
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide?

The IUPAC name of 2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide (CID 162277558) is 2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide.

What is the SMILES notation for 2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide?

The canonical SMILES for 2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide is CC[C@H](C)[C@H](NC(=O)C(NC(=O)[C@H](C)N(C)C(C)=O)C(C)C)C(=O)N1CCCCC1.

What is the InChIKey of 2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide?

The InChIKey is XJYLVMVAHHUHAN-TZEXOCCPSA-N. The full InChI is InChI=1S/C22H40N4O4/c1-8-15(4)19(22(30)26-12-10-9-11-13-26)24-21(29)18(14(2)3)23-20(28)16(5)25(7)17(6)27/h14-16,18-19H,8-13H2,1-7H3,(H,23,28)(H,24,29)/t15-,16-,18?,19-/m0/s1.

What are the key properties of 2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide?

2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide has a molecular weight of 424.59 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide is sourced from PubChem (CID 162277558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).