(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide

C43H69N7O12 — CID 174056301

About (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide

(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide (PubChem CID 174056301) has the molecular formula C43H69N7O12 and a molecular weight of 876.06 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
• PubChem CID: 174056301
• Molecular Formula: C43H69N7O12
• Molecular Weight: 876.06 g/mol
• Exact Mass: 875.50
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
• SMILES: Cc1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc1
• InChI: InChI=1S/C43H69N7O12/c1-36-10-12-38(13-11-36)47-42(52)39(9-5-6-15-44)49-43(53)40(35-37-7-3-2-4-8-37)48-41(51)14-17-54-19-21-56-23-25-58-27-29-60-31-33-62-34-32-61-30-28-59-26-24-57-22-20-55-18-16-46-50-45/h2-4,7-8,10-13,39-40H,5-6,9,14-35,44H2,1H3,(H,47,52)(H,48,51)(H,49,53)/t39-,40-/m0/s1
• InChIKey: UEXRTEDRLKZWAX-ZAQUEYBZSA-N
• XLogP: 3.12
• TPSA: 245.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.06
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide (CID 174056301) is (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide is Cc1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc1.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide?

The InChIKey is UEXRTEDRLKZWAX-ZAQUEYBZSA-N. The full InChI is InChI=1S/C43H69N7O12/c1-36-10-12-38(13-11-36)47-42(52)39(9-5-6-15-44)49-43(53)40(35-37-7-3-2-4-8-37)48-41(51)14-17-54-19-21-56-23-25-58-27-29-60-31-33-62-34-32-61-30-28-59-26-24-57-22-20-55-18-16-46-50-45/h2-4,7-8,10-13,39-40H,5-6,9,14-35,44H2,1H3,(H,47,52)(H,48,51)(H,49,53)/t39-,40-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide?

(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide has a molecular weight of 876.06 g/mol, XLogP of 3.12, 41 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide is sourced from PubChem (CID 174056301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).