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

C38H55N7O8 — CID 139367190

About 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carboxymethylamino)-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-(carboxymethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 139367190) has the molecular formula C38H55N7O8 and a molecular weight of 737.90 g/mol. Its IUPAC name is 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carboxymethylamino)-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-(carboxymethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• PubChem CID: 139367190
• Molecular Formula: C38H55N7O8
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.41
• IUPAC Name: 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carboxymethylamino)-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)NCC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
• InChI: InChI=1S/C38H55N7O8/c1-25(2)21-30(34(49)42-28(15-9-10-18-39)36(51)45-19-16-38(40,17-20-45)37(52)53)43-35(50)31(23-27-13-7-4-8-14-27)44-33(48)29(41-24-32(46)47)22-26-11-5-3-6-12-26/h3-8,11-14,25,28-31,41H,9-10,15-24,39-40H2,1-2H3,(H,42,49)(H,43,50)(H,44,48)(H,46,47)(H,52,53)/t28-,29-,30-,31-/m1/s1
• InChIKey: UVBYNNVDJMRWJA-OMRVPHBLSA-N
• XLogP: 0.55
• TPSA: 246.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	0.55
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-(carboxymethylamino)-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-(carboxymethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (CID 139367190) is 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carboxymethylamino)-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-(carboxymethylamino)-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-(carboxymethylamino)-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)NCC(=O)O)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-(carboxymethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The InChIKey is UVBYNNVDJMRWJA-OMRVPHBLSA-N. The full InChI is InChI=1S/C38H55N7O8/c1-25(2)21-30(34(49)42-28(15-9-10-18-39)36(51)45-19-16-38(40,17-20-45)37(52)53)43-35(50)31(23-27-13-7-4-8-14-27)44-33(48)29(41-24-32(46)47)22-26-11-5-3-6-12-26/h3-8,11-14,25,28-31,41H,9-10,15-24,39-40H2,1-2H3,(H,42,49)(H,43,50)(H,44,48)(H,46,47)(H,52,53)/t28-,29-,30-,31-/m1/s1.

What are the key properties of 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carboxymethylamino)-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-(carboxymethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 737.90 g/mol, XLogP of 0.55, 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-(carboxymethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139367190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).