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

C38H58N8O6 — CID 153472176

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

4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(2-aminoethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 153472176) has the molecular formula C38H58N8O6 and a molecular weight of 722.93 g/mol. Its IUPAC name is 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(2-aminoethylamino)-3-phenylpropanoyl]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-[[(2R)-2-(2-aminoethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• PubChem CID: 153472176
• Molecular Formula: C38H58N8O6
• Molecular Weight: 722.93 g/mol
• Exact Mass: 722.45
• IUPAC Name: 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(2-aminoethylamino)-3-phenylpropanoyl]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@@H](Cc1ccccc1)NCCN)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
• InChI: InChI=1S/C38H58N8O6/c1-26(2)23-31(34(48)43-29(15-9-10-18-39)36(50)46-21-16-38(41,17-22-46)37(51)52)44-35(49)32(25-28-13-7-4-8-14-28)45-33(47)30(42-20-19-40)24-27-11-5-3-6-12-27/h3-8,11-14,26,29-32,42H,9-10,15-25,39-41H2,1-2H3,(H,43,48)(H,44,49)(H,45,47)(H,51,52)/t29-,30-,31-,32-/m1/s1
• InChIKey: QUKHYGAJZVJGDI-SEVDZJIVSA-N
• XLogP: 0.42
• TPSA: 235.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.93
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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-[[(2R)-2-(2-aminoethylamino)-3-phenylpropanoyl]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-[[(2R)-2-(2-aminoethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (CID 153472176) is 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(2-aminoethylamino)-3-phenylpropanoyl]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-[[(2R)-2-(2-aminoethylamino)-3-phenylpropanoyl]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-[[(2R)-2-(2-aminoethylamino)-3-phenylpropanoyl]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@@H](Cc1ccccc1)NCCN)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-[[(2R)-2-(2-aminoethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The InChIKey is QUKHYGAJZVJGDI-SEVDZJIVSA-N. The full InChI is InChI=1S/C38H58N8O6/c1-26(2)23-31(34(48)43-29(15-9-10-18-39)36(50)46-21-16-38(41,17-22-46)37(51)52)44-35(49)32(25-28-13-7-4-8-14-28)45-33(47)30(42-20-19-40)24-27-11-5-3-6-12-27/h3-8,11-14,26,29-32,42H,9-10,15-25,39-41H2,1-2H3,(H,43,48)(H,44,49)(H,45,47)(H,51,52)/t29-,30-,31-,32-/m1/s1.

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

4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(2-aminoethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 722.93 g/mol, XLogP of 0.42, 21 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(2-aminoethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 153472176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).