methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate

C47H56N6O8 — CID 11061840

About methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate

methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate (PubChem CID 11061840) has the molecular formula C47H56N6O8 and a molecular weight of 833.00 g/mol. Its IUPAC name is methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
• PubChem CID: 11061840
• Molecular Formula: C47H56N6O8
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.42
• IUPAC Name: methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
• SMILES: COC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)c1ccccc1)NC(=O)c1ccccc1)NC(=O)[C@H](CCCCNC(=O)c1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C47H56N6O8/c1-61-47(60)40(53-46(59)39(52-44(57)37-26-12-5-13-27-37)29-15-18-32-49-42(55)35-22-8-3-9-23-35)30-16-19-33-50-45(58)38(51-43(56)36-24-10-4-11-25-36)28-14-17-31-48-41(54)34-20-6-2-7-21-34/h2-13,20-27,38-40H,14-19,28-33H2,1H3,(H,48,54)(H,49,55)(H,50,58)(H,51,56)(H,52,57)(H,53,59)/t38-,39-,40-/m0/s1
• InChIKey: KHZYTLTWPGGNER-MXVPUGLGSA-N
• XLogP: 4.73
• TPSA: 200.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.00
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	6
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 methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate?

The IUPAC name of methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate (CID 11061840) is methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate.

What is the SMILES notation for methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate?

The canonical SMILES for methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)c1ccccc1)NC(=O)c1ccccc1)NC(=O)[C@H](CCCCNC(=O)c1ccccc1)NC(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate?

The InChIKey is KHZYTLTWPGGNER-MXVPUGLGSA-N. The full InChI is InChI=1S/C47H56N6O8/c1-61-47(60)40(53-46(59)39(52-44(57)37-26-12-5-13-27-37)29-15-18-32-49-42(55)35-22-8-3-9-23-35)30-16-19-33-50-45(58)38(51-43(56)36-24-10-4-11-25-36)28-14-17-31-48-41(54)34-20-6-2-7-21-34/h2-13,20-27,38-40H,14-19,28-33H2,1H3,(H,48,54)(H,49,55)(H,50,58)(H,51,56)(H,52,57)(H,53,59)/t38-,39-,40-/m0/s1.

What are the key properties of methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate?

methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate has a molecular weight of 833.00 g/mol, XLogP of 4.73, 25 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate is sourced from PubChem (CID 11061840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).