4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid

C33H55N7O6 — CID 59297514

About 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid

4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 59297514) has the molecular formula C33H55N7O6 and a molecular weight of 645.85 g/mol. Its IUPAC name is 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• PubChem CID: 59297514
• Molecular Formula: C33H55N7O6
• Molecular Weight: 645.85 g/mol
• Exact Mass: 645.42
• IUPAC Name: 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(N)C(C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
• InChI: InChI=1S/C33H55N7O6/c1-21(2)19-24(38-28(42)25(20-22-11-7-6-8-12-22)39-29(43)26(35)32(3,4)5)27(41)37-23(13-9-10-16-34)30(44)40-17-14-33(36,15-18-40)31(45)46/h6-8,11-12,21,23-26H,9-10,13-20,34-36H2,1-5H3,(H,37,41)(H,38,42)(H,39,43)(H,45,46)/t23-,24-,25-,26?/m1/s1
• InChIKey: QUDYQUZANCPRAK-NITSXXPLSA-N
• XLogP: 0.64
• TPSA: 222.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.85
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (CID 59297514) is 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(N)C(C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1.

What is the InChIKey of 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The InChIKey is QUDYQUZANCPRAK-NITSXXPLSA-N. The full InChI is InChI=1S/C33H55N7O6/c1-21(2)19-24(38-28(42)25(20-22-11-7-6-8-12-22)39-29(43)26(35)32(3,4)5)27(41)37-23(13-9-10-16-34)30(44)40-17-14-33(36,15-18-40)31(45)46/h6-8,11-12,21,23-26H,9-10,13-20,34-36H2,1-5H3,(H,37,41)(H,38,42)(H,39,43)(H,45,46)/t23-,24-,25-,26?/m1/s1.

What are the key properties of 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 645.85 g/mol, XLogP of 0.64, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59297514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).