tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate

About tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18212082) has the molecular formula C44H61N3O7 and a molecular weight of 743.99 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name	tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
PubChem CID	18212082
Molecular Formula	C44H61N3O7
Molecular Weight	743.99 g/mol
Exact Mass	743.45
IUPAC Name	tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILES	CCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cc(C)cc(C)c1
InChI	InChI=1S/C44H61N3O7/c1-10-11-12-13-17-24-47(40(50)36(46-42(52)54-44(7,8)9)28-33-20-22-35(48)23-21-33)38(34-26-30(2)25-31(3)27-34)39(49)45-37(41(51)53-43(4,5)6)29-32-18-15-14-16-19-32/h14-16,18-23,25-27,36-38,48H,10-13,17,24,28-29H2,1-9H3,(H,45,49)(H,46,52)
InChIKey	GDPKYFVNPBSIFF-UHFFFAOYSA-N
XLogP	8.05
TPSA	134.27 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	17
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.99
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3,5-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18212082) is tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate is CCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is GDPKYFVNPBSIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61N3O7/c1-10-11-12-13-17-24-47(40(50)36(46-42(52)54-44(7,8)9)28-33-20-22-35(48)23-21-33)38(34-26-30(2)25-31(3)27-34)39(49)45-37(41(51)53-43(4,5)6)29-32-18-15-14-16-19-32/h14-16,18-23,25-27,36-38,48H,10-13,17,24,28-29H2,1-9H3,(H,45,49)(H,46,52).

What are the key properties of tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 743.99 g/mol, XLogP of 8.05, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18212082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).