(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

C27H47N7O5 — CID 122177299

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (PubChem CID 122177299) has the molecular formula C27H47N7O5 and a molecular weight of 549.72 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 122177299
• Molecular Formula: C27H47N7O5
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.36
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(N)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C27H47N7O5/c1-17(2)15-23(26(37)33-22(27(38)39)8-4-6-14-29)34-25(36)21(7-3-5-13-28)32-24(35)20(31)16-18-9-11-19(30)12-10-18/h9-12,17,20-23H,3-8,13-16,28-31H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)(H,38,39)/t20-,21-,22-,23-/m0/s1
• InChIKey: PJRSFAQYDJPUHW-MLCQCVOFSA-N
• XLogP: -0.02
• TPSA: 228.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (CID 122177299) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(N)cc1)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The InChIKey is PJRSFAQYDJPUHW-MLCQCVOFSA-N. The full InChI is InChI=1S/C27H47N7O5/c1-17(2)15-23(26(37)33-22(27(38)39)8-4-6-14-29)34-25(36)21(7-3-5-13-28)32-24(35)20(31)16-18-9-11-19(30)12-10-18/h9-12,17,20-23H,3-8,13-16,28-31H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)(H,38,39)/t20-,21-,22-,23-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid has a molecular weight of 549.72 g/mol, XLogP of -0.02, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 122177299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).