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

C37H53N7O6 — CID 175325112

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

2-amino-1-[(2R)-6-amino-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-cyclopropylbutanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 175325112) has the molecular formula C37H53N7O6 and a molecular weight of 691.87 g/mol. Its IUPAC name is 2-amino-1-[(2R)-6-amino-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-cyclopropylbutanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-1-[(2R)-6-amino-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-cyclopropylbutanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• PubChem CID: 175325112
• Molecular Formula: C37H53N7O6
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.41
• IUPAC Name: 2-amino-1-[(2R)-6-amino-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-cyclopropylbutanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• SMILES: NCCCC[C@@H](NC(=O)C(CCC1CC1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1N
• InChI: InChI=1S/C37H53N7O6/c38-19-8-7-13-30(36(48)44-20-18-27(37(49)50)23-32(44)40)42-34(46)29(17-16-24-14-15-24)41-35(47)31(22-26-11-5-2-6-12-26)43-33(45)28(39)21-25-9-3-1-4-10-25/h1-6,9-12,24,27-32H,7-8,13-23,38-40H2,(H,41,47)(H,42,46)(H,43,45)(H,49,50)/t27?,28-,29?,30-,31-,32?/m1/s1
• InChIKey: RUUPOJPLYWKHBX-QRDFGTGTSA-N
• XLogP: 1.18
• TPSA: 222.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	1.18
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 2-amino-1-[(2R)-6-amino-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-cyclopropylbutanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 2-amino-1-[(2R)-6-amino-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-cyclopropylbutanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (CID 175325112) is 2-amino-1-[(2R)-6-amino-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-cyclopropylbutanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 2-amino-1-[(2R)-6-amino-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-cyclopropylbutanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is NCCCC[C@@H](NC(=O)C(CCC1CC1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1N.

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

The InChIKey is RUUPOJPLYWKHBX-QRDFGTGTSA-N. The full InChI is InChI=1S/C37H53N7O6/c38-19-8-7-13-30(36(48)44-20-18-27(37(49)50)23-32(44)40)42-34(46)29(17-16-24-14-15-24)41-35(47)31(22-26-11-5-2-6-12-26)43-33(45)28(39)21-25-9-3-1-4-10-25/h1-6,9-12,24,27-32H,7-8,13-23,38-40H2,(H,41,47)(H,42,46)(H,43,45)(H,49,50)/t27?,28-,29?,30-,31-,32?/m1/s1.

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

2-amino-1-[(2R)-6-amino-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-cyclopropylbutanoyl]amino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 691.87 g/mol, XLogP of 1.18, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(2R)-6-amino-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-cyclopropylbutanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 175325112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).