tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate

C35H59N5O11 — CID 135353012

About tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate

tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate (PubChem CID 135353012) has the molecular formula C35H59N5O11 and a molecular weight of 725.88 g/mol. Its IUPAC name is tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate
• PubChem CID: 135353012
• Molecular Formula: C35H59N5O11
• Molecular Weight: 725.88 g/mol
• Exact Mass: 725.42
• IUPAC Name: tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CCOCCOCCOCCN)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C35H59N5O11/c1-34(2,3)50-30(43)23-28(32(45)38-26-12-10-25(24-41)11-13-26)40-31(44)27(9-7-8-16-37-33(46)51-35(4,5)6)39-29(42)14-17-47-19-21-49-22-20-48-18-15-36/h10-13,27-28,41H,7-9,14-24,36H2,1-6H3,(H,37,46)(H,38,45)(H,39,42)(H,40,44)
• InChIKey: WJKFTKYNLUPJFR-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 225.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.88
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate?

The IUPAC name of tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate (CID 135353012) is tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate?

The canonical SMILES for tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate is CC(C)(C)OC(=O)CC(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CCOCCOCCOCCN)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate?

The InChIKey is WJKFTKYNLUPJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59N5O11/c1-34(2,3)50-30(43)23-28(32(45)38-26-12-10-25(24-41)11-13-26)40-31(44)27(9-7-8-16-37-33(46)51-35(4,5)6)39-29(42)14-17-47-19-21-49-22-20-48-18-15-36/h10-13,27-28,41H,7-9,14-24,36H2,1-6H3,(H,37,46)(H,38,45)(H,39,42)(H,40,44).

What are the key properties of tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate?

tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate has a molecular weight of 725.88 g/mol, XLogP of 1.91, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 135353012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).