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

C40H60N4O7 — CID 18066140

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

tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18066140) has the molecular formula C40H60N4O7 and a molecular weight of 708.94 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18066140
• Molecular Formula: C40H60N4O7
• Molecular Weight: 708.94 g/mol
• Exact Mass: 708.45
• IUPAC Name: tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1C
• InChI: InChI=1S/C40H60N4O7/c1-9-10-11-12-13-19-26-44(36(47)31(24-25-33(41)45)43-38(49)51-40(6,7)8)34(30-23-18-17-20-28(30)2)35(46)42-32(37(48)50-39(3,4)5)27-29-21-15-14-16-22-29/h14-18,20-23,31-32,34H,9-13,19,24-27H2,1-8H3,(H2,41,45)(H,42,46)(H,43,49)
• InChIKey: CCSGAWUYOLDSSS-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.94
LogP ≤ 5	6.45
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]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18066140) is tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate is CCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1C.

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

The InChIKey is CCSGAWUYOLDSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N4O7/c1-9-10-11-12-13-19-26-44(36(47)31(24-25-33(41)45)43-38(49)51-40(6,7)8)34(30-23-18-17-20-28(30)2)35(46)42-32(37(48)50-39(3,4)5)27-29-21-15-14-16-22-29/h14-18,20-23,31-32,34H,9-13,19,24-27H2,1-8H3,(H2,41,45)(H,42,46)(H,43,49).

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

tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 708.94 g/mol, XLogP of 6.45, 19 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]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18066140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).