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

C29H47N7O6 — CID 175344052

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

4-amino-1-[6-[(2-amino-2-oxoethyl)amino]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 175344052) has the molecular formula C29H47N7O6 and a molecular weight of 589.74 g/mol. Its IUPAC name is 4-amino-1-[6-[(2-amino-2-oxoethyl)amino]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-1-[6-[(2-amino-2-oxoethyl)amino]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• PubChem CID: 175344052
• Molecular Formula: C29H47N7O6
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.36
• IUPAC Name: 4-amino-1-[6-[(2-amino-2-oxoethyl)amino]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• SMILES: CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCNCC(N)=O)C(=O)N1CCC(N)(C(=O)O)CC1
• InChI: InChI=1S/C29H47N7O6/c1-19(2)16-23(35-25(38)21(30)17-20-8-4-3-5-9-20)26(39)34-22(10-6-7-13-33-18-24(31)37)27(40)36-14-11-29(32,12-15-36)28(41)42/h3-5,8-9,19,21-23,33H,6-7,10-18,30,32H2,1-2H3,(H2,31,37)(H,34,39)(H,35,38)(H,41,42)
• InChIKey: KPZYJMIPRIIPMB-UHFFFAOYSA-N
• XLogP: -0.78
• TPSA: 222.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	-0.78
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-[6-[(2-amino-2-oxoethyl)amino]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-amino-1-[6-[(2-amino-2-oxoethyl)amino]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (CID 175344052) is 4-amino-1-[6-[(2-amino-2-oxoethyl)amino]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

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

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

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

The InChIKey is KPZYJMIPRIIPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N7O6/c1-19(2)16-23(35-25(38)21(30)17-20-8-4-3-5-9-20)26(39)34-22(10-6-7-13-33-18-24(31)37)27(40)36-14-11-29(32,12-15-36)28(41)42/h3-5,8-9,19,21-23,33H,6-7,10-18,30,32H2,1-2H3,(H2,31,37)(H,34,39)(H,35,38)(H,41,42).

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

4-amino-1-[6-[(2-amino-2-oxoethyl)amino]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 589.74 g/mol, XLogP of -0.78, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[6-[(2-amino-2-oxoethyl)amino]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 175344052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).