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

C41H51N7O6 — CID 174937266

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

4-amino-1-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 174937266) has the molecular formula C41H51N7O6 and a molecular weight of 737.90 g/mol. Its IUPAC name is 4-amino-1-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)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-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• PubChem CID: 174937266
• Molecular Formula: C41H51N7O6
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.39
• IUPAC Name: 4-amino-1-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• SMILES: NCCCCC(NC(=O)C(CC#Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)N1CCC(N)(C(=O)O)CC1
• InChI: InChI=1S/C41H51N7O6/c42-24-11-10-20-34(39(52)48-25-22-41(44,23-26-48)40(53)54)46-37(50)33(21-12-19-29-13-4-1-5-14-29)45-38(51)35(28-31-17-8-3-9-18-31)47-36(49)32(43)27-30-15-6-2-7-16-30/h1-9,13-18,32-35H,10-11,20-28,42-44H2,(H,45,51)(H,46,50)(H,47,49)(H,53,54)
• InChIKey: IENMBVFOBNLONX-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 222.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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-[(2-amino-3-phenylpropanoyl)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-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid (CID 174937266) is 4-amino-1-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)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-[(2-amino-3-phenylpropanoyl)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-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid is NCCCCC(NC(=O)C(CC#Cc1ccccc1)NC(=O)C(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-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The InChIKey is IENMBVFOBNLONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N7O6/c42-24-11-10-20-34(39(52)48-25-22-41(44,23-26-48)40(53)54)46-37(50)33(21-12-19-29-13-4-1-5-14-29)45-38(51)35(28-31-17-8-3-9-18-31)47-36(49)32(43)27-30-15-6-2-7-16-30/h1-9,13-18,32-35H,10-11,20-28,42-44H2,(H,45,51)(H,46,50)(H,47,49)(H,53,54).

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

4-amino-1-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 737.90 g/mol, XLogP of 1.23, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-phenylpent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174937266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).