2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid

C21H31N7O7 — CID 11409285

About 2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 11409285) has the molecular formula C21H31N7O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
• PubChem CID: 11409285
• Molecular Formula: C21H31N7O7
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.23
• IUPAC Name: 2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)c1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C21H31N7O7/c1-13(2)11-16(19(32)24-12-17(29)30)26-20(33)15(9-6-10-23-21(22)27-28(34)35)25-18(31)14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,24,32)(H,25,31)(H,26,33)(H,29,30)(H3,22,23,27)/t15-,16-/m0/s1
• InChIKey: CAVPVNXHOJLQQS-HOTGVXAUSA-N
• XLogP: -0.61
• TPSA: 218.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid (CID 11409285) is 2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)c1ccccc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

The InChIKey is CAVPVNXHOJLQQS-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H31N7O7/c1-13(2)11-16(19(32)24-12-17(29)30)26-20(33)15(9-6-10-23-21(22)27-28(34)35)25-18(31)14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,24,32)(H,25,31)(H,26,33)(H,29,30)(H3,22,23,27)/t15-,16-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid has a molecular weight of 493.52 g/mol, XLogP of -0.61, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 11409285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).