(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide

C23H40N6O3 — CID 70557827

About (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide (PubChem CID 70557827) has the molecular formula C23H40N6O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide
• PubChem CID: 70557827
• Molecular Formula: C23H40N6O3
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.32
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1N
• InChI: InChI=1S/C23H40N6O3/c1-14(2)13-19(29-23(32)20(26)15(3)4)22(31)28-18(11-7-8-12-24)21(30)27-17-10-6-5-9-16(17)25/h5-6,9-10,14-15,18-20H,7-8,11-13,24-26H2,1-4H3,(H,27,30)(H,28,31)(H,29,32)/t18-,19-,20+/m0/s1
• InChIKey: OAKQHKLRLATNHK-SLFFLAALSA-N
• XLogP: 1.34
• TPSA: 165.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide (CID 70557827) is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide is CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1N.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide?

The InChIKey is OAKQHKLRLATNHK-SLFFLAALSA-N. The full InChI is InChI=1S/C23H40N6O3/c1-14(2)13-19(29-23(32)20(26)15(3)4)22(31)28-18(11-7-8-12-24)21(30)27-17-10-6-5-9-16(17)25/h5-6,9-10,14-15,18-20H,7-8,11-13,24-26H2,1-4H3,(H,27,30)(H,28,31)(H,29,32)/t18-,19-,20+/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide?

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide has a molecular weight of 448.61 g/mol, XLogP of 1.34, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide is sourced from PubChem (CID 70557827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).