(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide

C22H42N8O5 — CID 101371457

About (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide

(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 101371457) has the molecular formula C22H42N8O5 and a molecular weight of 498.63 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide
• PubChem CID: 101371457
• Molecular Formula: C22H42N8O5
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.33
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide
• SMILES: C/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(C)=O)C(C)C)C(N)=O
• InChI: InChI=1S/C22H42N8O5/c1-12(2)10-16(20(34)30-15(19(23)33)8-7-9-26-22(24)25-6)29-17(32)11-27-21(35)18(13(3)4)28-14(5)31/h12-13,15-16,18H,7-11H2,1-6H3,(H2,23,33)(H,27,35)(H,28,31)(H,29,32)(H,30,34)(H3,24,25,26)/t15-,16-,18-/m0/s1
• InChIKey: LLYHVYVZKJAZKL-BQFCYCMXSA-N
• XLogP: -1.92
• TPSA: 209.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide (CID 101371457) is (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide is C/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(C)=O)C(C)C)C(N)=O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide?

The InChIKey is LLYHVYVZKJAZKL-BQFCYCMXSA-N. The full InChI is InChI=1S/C22H42N8O5/c1-12(2)10-16(20(34)30-15(19(23)33)8-7-9-26-22(24)25-6)29-17(32)11-27-21(35)18(13(3)4)28-14(5)31/h12-13,15-16,18H,7-11H2,1-6H3,(H2,23,33)(H,27,35)(H,28,31)(H,29,32)(H,30,34)(H3,24,25,26)/t15-,16-,18-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide?

(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 498.63 g/mol, XLogP of -1.92, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 101371457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).