tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate

C41H55N3O7 — CID 18210822

About tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18210822) has the molecular formula C41H55N3O7 and a molecular weight of 701.91 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18210822
• Molecular Formula: C41H55N3O7
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.40
• IUPAC Name: tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1
• InChI: InChI=1S/C41H55N3O7/c1-9-10-14-24-44(37(47)33(43-39(49)51-41(6,7)8)26-30-20-22-32(45)23-21-30)35(31-19-15-16-28(2)25-31)36(46)42-34(38(48)50-40(3,4)5)27-29-17-12-11-13-18-29/h11-13,15-23,25,33-35,45H,9-10,14,24,26-27H2,1-8H3,(H,42,46)(H,43,49)
• InChIKey: VXULZPFWCRCRAW-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	6.97
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-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18210822) is tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate is CCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1.

What is the InChIKey of tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is VXULZPFWCRCRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N3O7/c1-9-10-14-24-44(37(47)33(43-39(49)51-41(6,7)8)26-30-20-22-32(45)23-21-30)35(31-19-15-16-28(2)25-31)36(46)42-34(38(48)50-40(3,4)5)27-29-17-12-11-13-18-29/h11-13,15-23,25,33-35,45H,9-10,14,24,26-27H2,1-8H3,(H,42,46)(H,43,49).

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

tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 701.91 g/mol, XLogP of 6.97, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18210822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).