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

C35H50N4O8 — CID 18053375

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

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18053375) has the molecular formula C35H50N4O8 and a molecular weight of 654.81 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18053375
• Molecular Formula: C35H50N4O8
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.36
• IUPAC Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)cc1
• InChI: InChI=1S/C35H50N4O8/c1-8-9-13-20-39(31(43)26(22-28(36)41)38-33(45)47-35(5,6)7)29(24-16-18-25(40)19-17-24)30(42)37-27(32(44)46-34(2,3)4)21-23-14-11-10-12-15-23/h10-12,14-19,26-27,29,40H,8-9,13,20-22H2,1-7H3,(H2,36,41)(H,37,42)(H,38,45)
• InChIKey: NUDYZOJBKIFEBB-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
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-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (CID 18053375) is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

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

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

The InChIKey is NUDYZOJBKIFEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N4O8/c1-8-9-13-20-39(31(43)26(22-28(36)41)38-33(45)47-35(5,6)7)29(24-16-18-25(40)19-17-24)30(42)37-27(32(44)46-34(2,3)4)21-23-14-11-10-12-15-23/h10-12,14-19,26-27,29,40H,8-9,13,20-22H2,1-7H3,(H2,36,41)(H,37,42)(H,38,45).

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

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 654.81 g/mol, XLogP of 4.29, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18053375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).