4-amino-1-[(2R)-6-amino-2-[[(2R,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid

C38H56N6O6 — CID 139367134

About 4-amino-1-[(2R)-6-amino-2-[[(2R,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid

4-amino-1-[(2R)-6-amino-2-[[(2R,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 139367134) has the molecular formula C38H56N6O6 and a molecular weight of 692.90 g/mol. Its IUPAC name is 4-amino-1-[(2R)-6-amino-2-[[(2R,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-1-[(2R)-6-amino-2-[[(2R,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• PubChem CID: 139367134
• Molecular Formula: C38H56N6O6
• Molecular Weight: 692.90 g/mol
• Exact Mass: 692.43
• IUPAC Name: 4-amino-1-[(2R)-6-amino-2-[[(2R,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• SMILES: CC(C)CC(C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)C(=O)[C@@H](Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NCCN
• InChI: InChI=1S/C38H56N6O6/c1-26(2)23-30(35(47)43-31(15-9-10-18-39)36(48)44-21-16-38(41,17-22-44)37(49)50)33(45)29(24-27-11-5-3-6-12-27)34(46)32(42-20-19-40)25-28-13-7-4-8-14-28/h3-8,11-14,26,29-32,42H,9-10,15-25,39-41H2,1-2H3,(H,43,47)(H,49,50)/t29-,30?,31-,32-/m1/s1
• InChIKey: LCEOUIWDVOOATH-VZMZSXMMSA-N
• XLogP: 1.82
• TPSA: 210.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.90
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R)-6-amino-2-[[(2R,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-amino-1-[(2R)-6-amino-2-[[(2R,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (CID 139367134) is 4-amino-1-[(2R)-6-amino-2-[[(2R,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-amino-1-[(2R)-6-amino-2-[[(2R,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-amino-1-[(2R)-6-amino-2-[[(2R,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is CC(C)CC(C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)C(=O)[C@@H](Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NCCN.

What is the InChIKey of 4-amino-1-[(2R)-6-amino-2-[[(2R,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The InChIKey is LCEOUIWDVOOATH-VZMZSXMMSA-N. The full InChI is InChI=1S/C38H56N6O6/c1-26(2)23-30(35(47)43-31(15-9-10-18-39)36(48)44-21-16-38(41,17-22-44)37(49)50)33(45)29(24-27-11-5-3-6-12-27)34(46)32(42-20-19-40)25-28-13-7-4-8-14-28/h3-8,11-14,26,29-32,42H,9-10,15-25,39-41H2,1-2H3,(H,43,47)(H,49,50)/t29-,30?,31-,32-/m1/s1.

What are the key properties of 4-amino-1-[(2R)-6-amino-2-[[(2R,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

4-amino-1-[(2R)-6-amino-2-[[(2R,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 692.90 g/mol, XLogP of 1.82, 21 rotatable bonds, 6 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,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139367134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).