tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate

C36H53N3O7S — CID 18030575

About tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18030575) has the molecular formula C36H53N3O7S and a molecular weight of 671.90 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18030575
• Molecular Formula: C36H53N3O7S
• Molecular Weight: 671.90 g/mol
• Exact Mass: 671.36
• IUPAC Name: tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)cc1
• InChI: InChI=1S/C36H53N3O7S/c1-9-10-14-22-39(32(42)28(21-23-47-8)38-34(44)46-36(5,6)7)30(26-17-19-27(40)20-18-26)31(41)37-29(33(43)45-35(2,3)4)24-25-15-12-11-13-16-25/h11-13,15-20,28-30,40H,9-10,14,21-24H2,1-8H3,(H,37,41)(H,38,44)
• InChIKey: BZPDAEGEQUHORE-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.90
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate (CID 18030575) is tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate is CCCCCN(C(=O)C(CCSC)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-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is BZPDAEGEQUHORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N3O7S/c1-9-10-14-22-39(32(42)28(21-23-47-8)38-34(44)46-36(5,6)7)30(26-17-19-27(40)20-18-26)31(41)37-29(33(43)45-35(2,3)4)24-25-15-12-11-13-16-25/h11-13,15-20,28-30,40H,9-10,14,21-24H2,1-8H3,(H,37,41)(H,38,44).

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

tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 671.90 g/mol, XLogP of 6.17, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18030575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).