tert-butyl 2-[[2-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate

C36H51N3O7 — CID 18023375

About tert-butyl 2-[[2-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18023375) has the molecular formula C36H51N3O7 and a molecular weight of 637.82 g/mol. Its IUPAC name is tert-butyl 2-[[2-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18023375
• Molecular Formula: C36H51N3O7
• Molecular Weight: 637.82 g/mol
• Exact Mass: 637.37
• IUPAC Name: tert-butyl 2-[[2-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1O
• InChI: InChI=1S/C36H51N3O7/c1-9-23(2)29(38-34(44)46-36(6,7)8)32(42)39(25-18-15-19-25)30(26-20-13-14-21-28(26)40)31(41)37-27(33(43)45-35(3,4)5)22-24-16-11-10-12-17-24/h10-14,16-17,20-21,23,25,27,29-30,40H,9,15,18-19,22H2,1-8H3,(H,37,41)(H,38,44)
• InChIKey: ARALAEDSWSDTBB-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (CID 18023375) is tert-butyl 2-[[2-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1O.

What is the InChIKey of tert-butyl 2-[[2-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is ARALAEDSWSDTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N3O7/c1-9-23(2)29(38-34(44)46-36(6,7)8)32(42)39(25-18-15-19-25)30(26-20-13-14-21-28(26)40)31(41)37-27(33(43)45-35(3,4)5)22-24-16-11-10-12-17-24/h10-14,16-17,20-21,23,25,27,29-30,40H,9,15,18-19,22H2,1-8H3,(H,37,41)(H,38,44).

What are the key properties of tert-butyl 2-[[2-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 637.82 g/mol, XLogP of 5.82, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18023375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).