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

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

tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18015080) has the molecular formula C38H57N3O7 and a molecular weight of 667.89 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name	tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]-3-phenylpropanoate
PubChem CID	18015080
Molecular Formula	C38H57N3O7
Molecular Weight	667.89 g/mol
Exact Mass	667.42
IUPAC Name	tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]-3-phenylpropanoate
SMILES	CCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)c(C)c1
InChI	InChI=1S/C38H57N3O7/c1-10-11-12-13-14-18-23-41(34(44)27(3)39-36(46)48-38(7,8)9)32(29-21-22-31(42)26(2)24-29)33(43)40-30(35(45)47-37(4,5)6)25-28-19-16-15-17-20-28/h15-17,19-22,24,27,30,32,42H,10-14,18,23,25H2,1-9H3,(H,39,46)(H,40,43)
InChIKey	WIIMZKAYZPKBNP-UHFFFAOYSA-N
XLogP	6.91
TPSA	134.27 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	16
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.89
LogP ≤ 5	6.91
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-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]-3-phenylpropanoate (CID 18015080) is tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]-3-phenylpropanoate is CCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)c(C)c1.

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

The InChIKey is WIIMZKAYZPKBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O7/c1-10-11-12-13-14-18-23-41(34(44)27(3)39-36(46)48-38(7,8)9)32(29-21-22-31(42)26(2)24-29)33(43)40-30(35(45)47-37(4,5)6)25-28-19-16-15-17-20-28/h15-17,19-22,24,27,30,32,42H,10-14,18,23,25H2,1-9H3,(H,39,46)(H,40,43).

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

tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 667.89 g/mol, XLogP of 6.91, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18015080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).