tert-butyl 4-[[(2S)-6-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-[2-(cyclohexen-1-ylamino)ethylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoate

C46H86N6O14 — CID 174256571

About tert-butyl 4-[[(2S)-6-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-[2-(cyclohexen-1-ylamino)ethylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoate

tert-butyl 4-[[(2S)-6-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-[2-(cyclohexen-1-ylamino)ethylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoate (PubChem CID 174256571) has the molecular formula C46H86N6O14 and a molecular weight of 947.22 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-6-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-[2-(cyclohexen-1-ylamino)ethylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S)-6-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-[2-(cyclohexen-1-ylamino)ethylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 174256571
• Molecular Formula: C46H86N6O14
• Molecular Weight: 947.22 g/mol
• Exact Mass: 946.62
• IUPAC Name: tert-butyl 4-[[(2S)-6-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-[2-(cyclohexen-1-ylamino)ethylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoate
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@H](NC(=O)CCC(=O)OC(C)(C)C)C(=O)NCCNC1=CCCCC1
• InChI: InChI=1S/C46H86N6O14/c1-46(2,3)66-43(55)17-16-41(53)51-40(45(57)50-22-21-48-38-12-6-5-7-13-38)15-9-11-20-49-44(56)39(14-8-10-19-47)52-42(54)18-23-59-26-27-61-30-31-63-34-35-65-37-36-64-33-32-62-29-28-60-25-24-58-4/h12,39-40,48H,5-11,13-37,47H2,1-4H3,(H,49,56)(H,50,57)(H,51,53)(H,52,54)/t39-,40-/m0/s1
• InChIKey: IYGQESIDKYHGDX-ZAQUEYBZSA-N
• XLogP: 1.81
• TPSA: 254.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 44
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.22
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-6-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-[2-(cyclohexen-1-ylamino)ethylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl 4-[[(2S)-6-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-[2-(cyclohexen-1-ylamino)ethylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoate (CID 174256571) is tert-butyl 4-[[(2S)-6-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-[2-(cyclohexen-1-ylamino)ethylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl 4-[[(2S)-6-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-[2-(cyclohexen-1-ylamino)ethylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl 4-[[(2S)-6-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-[2-(cyclohexen-1-ylamino)ethylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoate is COCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@H](NC(=O)CCC(=O)OC(C)(C)C)C(=O)NCCNC1=CCCCC1.

What is the InChIKey of tert-butyl 4-[[(2S)-6-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-[2-(cyclohexen-1-ylamino)ethylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoate?

The InChIKey is IYGQESIDKYHGDX-ZAQUEYBZSA-N. The full InChI is InChI=1S/C46H86N6O14/c1-46(2,3)66-43(55)17-16-41(53)51-40(45(57)50-22-21-48-38-12-6-5-7-13-38)15-9-11-20-49-44(56)39(14-8-10-19-47)52-42(54)18-23-59-26-27-61-30-31-63-34-35-65-37-36-64-33-32-62-29-28-60-25-24-58-4/h12,39-40,48H,5-11,13-37,47H2,1-4H3,(H,49,56)(H,50,57)(H,51,53)(H,52,54)/t39-,40-/m0/s1.

What are the key properties of tert-butyl 4-[[(2S)-6-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-[2-(cyclohexen-1-ylamino)ethylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoate?

tert-butyl 4-[[(2S)-6-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-[2-(cyclohexen-1-ylamino)ethylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoate has a molecular weight of 947.22 g/mol, XLogP of 1.81, 44 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S)-6-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-[2-(cyclohexen-1-ylamino)ethylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 174256571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).