tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate

C35H50N4O8 — CID 18063845

About tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18063845) has the molecular formula C35H50N4O8 and a molecular weight of 654.81 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18063845
• Molecular Formula: C35H50N4O8
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.36
• IUPAC Name: tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CC(C)(C)OC(=O)NC(CCC(N)=O)C(=O)N(C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1O)C(C)(C)C
• InChI: InChI=1S/C35H50N4O8/c1-33(2,3)39(30(43)24(19-20-27(36)41)38-32(45)47-35(7,8)9)28(23-17-13-14-18-26(23)40)29(42)37-25(31(44)46-34(4,5)6)21-22-15-11-10-12-16-22/h10-18,24-25,28,40H,19-21H2,1-9H3,(H2,36,41)(H,37,42)(H,38,45)
• InChIKey: WRDDMURUALEDGJ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• 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': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (CID 18063845) is tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)NC(CCC(N)=O)C(=O)N(C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1O)C(C)(C)C.

What is the InChIKey of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

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

What are the key properties of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 654.81 g/mol, XLogP of 4.29, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18063845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).