4-amino-1-[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid

C32H42N6O5 — CID 175251676

About 4-amino-1-[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid

4-amino-1-[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 175251676) has the molecular formula C32H42N6O5 and a molecular weight of 590.73 g/mol. Its IUPAC name is 4-amino-1-[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-1-[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• PubChem CID: 175251676
• Molecular Formula: C32H42N6O5
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.32
• IUPAC Name: 4-amino-1-[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• SMILES: NCCCCC(NC(=O)C(CC#Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)N1CCC(N)(C(=O)O)CC1
• InChI: InChI=1S/C32H42N6O5/c33-19-8-7-15-27(30(41)38-20-17-32(35,18-21-38)31(42)43)37-29(40)26(16-9-14-23-10-3-1-4-11-23)36-28(39)25(34)22-24-12-5-2-6-13-24/h1-6,10-13,25-27H,7-8,15-22,33-35H2,(H,36,39)(H,37,40)(H,42,43)
• InChIKey: KCTRWKCMPWUUKN-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 193.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-amino-1-[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid (CID 175251676) is 4-amino-1-[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-amino-1-[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-amino-1-[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid is NCCCCC(NC(=O)C(CC#Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)N1CCC(N)(C(=O)O)CC1.

What is the InChIKey of 4-amino-1-[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The InChIKey is KCTRWKCMPWUUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O5/c33-19-8-7-15-27(30(41)38-20-17-32(35,18-21-38)31(42)43)37-29(40)26(16-9-14-23-10-3-1-4-11-23)36-28(39)25(34)22-24-12-5-2-6-13-24/h1-6,10-13,25-27H,7-8,15-22,33-35H2,(H,36,39)(H,37,40)(H,42,43).

What are the key properties of 4-amino-1-[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

4-amino-1-[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 590.73 g/mol, XLogP of 0.50, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 175251676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).