tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate

About tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18037415) has the molecular formula C36H53N3O8 and a molecular weight of 655.83 g/mol. Its IUPAC name is tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name	tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
PubChem CID	18037415
Molecular Formula	C36H53N3O8
Molecular Weight	655.83 g/mol
Exact Mass	655.38
IUPAC Name	tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
SMILES	CCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)cc1
InChI	InChI=1S/C36H53N3O8/c1-8-9-10-11-15-22-39(32(43)29(24-40)38-34(45)47-36(5,6)7)30(26-18-20-27(41)21-19-26)31(42)37-28(33(44)46-35(2,3)4)23-25-16-13-12-14-17-25/h12-14,16-21,28-30,40-41H,8-11,15,22-24H2,1-7H3,(H,37,42)(H,38,45)
InChIKey	UTSJSHGEIAAVSR-UHFFFAOYSA-N
XLogP	5.19
TPSA	154.50 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	16
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.83
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (CID 18037415) is tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is CCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)cc1.

What is the InChIKey of tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is UTSJSHGEIAAVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N3O8/c1-8-9-10-11-15-22-39(32(43)29(24-40)38-34(45)47-36(5,6)7)30(26-18-20-27(41)21-19-26)31(42)37-28(33(44)46-35(2,3)4)23-25-16-13-12-14-17-25/h12-14,16-21,28-30,40-41H,8-11,15,22-24H2,1-7H3,(H,37,42)(H,38,45).

What are the key properties of tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 655.83 g/mol, XLogP of 5.19, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18037415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).