tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

C39H58N4O7 — CID 18065495

About tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18065495) has the molecular formula C39H58N4O7 and a molecular weight of 694.91 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18065495
• Molecular Formula: C39H58N4O7
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.43
• IUPAC Name: tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1c(C)cccc1C
• InChI: InChI=1S/C39H58N4O7/c1-10-11-12-16-24-43(35(46)29(22-23-31(40)44)42-37(48)50-39(7,8)9)33(32-26(2)18-17-19-27(32)3)34(45)41-30(36(47)49-38(4,5)6)25-28-20-14-13-15-21-28/h13-15,17-21,29-30,33H,10-12,16,22-25H2,1-9H3,(H2,40,44)(H,41,45)(H,42,48)
• InChIKey: YHNXBHSWWXYJKX-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18065495) is tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is CCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1c(C)cccc1C.

What is the InChIKey of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is YHNXBHSWWXYJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N4O7/c1-10-11-12-16-24-43(35(46)29(22-23-31(40)44)42-37(48)50-39(7,8)9)33(32-26(2)18-17-19-27(32)3)34(45)41-30(36(47)49-38(4,5)6)25-28-20-14-13-15-21-28/h13-15,17-21,29-30,33H,10-12,16,22-25H2,1-9H3,(H2,40,44)(H,41,45)(H,42,48).

What are the key properties of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 694.91 g/mol, XLogP of 5.98, 17 rotatable bonds, 3 hydrogen bond donors, and 7 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]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18065495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).