tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate

C37H54N4O8 — CID 18054215

About tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18054215) has the molecular formula C37H54N4O8 and a molecular weight of 682.86 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18054215
• Molecular Formula: C37H54N4O8
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.39
• IUPAC Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CC(C)CCC(C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1
• InChI: InChI=1S/C37H54N4O8/c1-23(2)18-19-24(3)41(33(45)28(22-30(38)43)40-35(47)49-37(7,8)9)31(26-16-13-17-27(42)21-26)32(44)39-29(34(46)48-36(4,5)6)20-25-14-11-10-12-15-25/h10-17,21,23-24,28-29,31,42H,18-20,22H2,1-9H3,(H2,38,43)(H,39,44)(H,40,47)
• InChIKey: LZGPXTXESFMUSM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (CID 18054215) is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3-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]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is CC(C)CCC(C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1.

What is the InChIKey of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is LZGPXTXESFMUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O8/c1-23(2)18-19-24(3)41(33(45)28(22-30(38)43)40-35(47)49-37(7,8)9)31(26-16-13-17-27(42)21-26)32(44)39-29(34(46)48-36(4,5)6)20-25-14-11-10-12-15-25/h10-17,21,23-24,28-29,31,42H,18-20,22H2,1-9H3,(H2,38,43)(H,39,44)(H,40,47).

What are the key properties of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 682.86 g/mol, XLogP of 4.92, 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]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18054215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).