tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate

C30H52N2O12 — CID 135353032

About tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 135353032) has the molecular formula C30H52N2O12 and a molecular weight of 632.75 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 135353032
• Molecular Formula: C30H52N2O12
• Molecular Weight: 632.75 g/mol
• Exact Mass: 632.35
• IUPAC Name: tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)C#CC(=O)NCCOCCOCCOCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H52N2O12/c1-29(2,3)43-27(35)9-13-37-17-21-41-23-19-39-15-11-31-25(33)7-8-26(34)32-12-16-40-20-24-42-22-18-38-14-10-28(36)44-30(4,5)6/h9-24H2,1-6H3,(H,31,33)(H,32,34)
• InChIKey: ORQDWVHHHBFACO-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 166.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.75
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (CID 135353032) is tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)C#CC(=O)NCCOCCOCCOCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is ORQDWVHHHBFACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O12/c1-29(2,3)43-27(35)9-13-37-17-21-41-23-19-39-15-11-31-25(33)7-8-26(34)32-12-16-40-20-24-42-22-18-38-14-10-28(36)44-30(4,5)6/h9-24H2,1-6H3,(H,31,33)(H,32,34).

What are the key properties of tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 632.75 g/mol, XLogP of 0.79, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 135353032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).