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

C41H55N3O6 — CID 18216522

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

tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18216522) has the molecular formula C41H55N3O6 and a molecular weight of 685.91 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18216522
• Molecular Formula: C41H55N3O6
• Molecular Weight: 685.91 g/mol
• Exact Mass: 685.41
• IUPAC Name: tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1
• InChI: InChI=1S/C41H55N3O6/c1-9-10-17-25-44(37(46)33(27-30-20-13-11-14-21-30)43-39(48)50-41(6,7)8)35(32-24-18-19-29(2)26-32)36(45)42-34(38(47)49-40(3,4)5)28-31-22-15-12-16-23-31/h11-16,18-24,26,33-35H,9-10,17,25,27-28H2,1-8H3,(H,42,45)(H,43,48)
• InChIKey: KZDPTWLVUUTIAO-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.91
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate (CID 18216522) is tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate is CCCCCN(C(=O)C(Cc1ccccc1)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-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is KZDPTWLVUUTIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N3O6/c1-9-10-17-25-44(37(46)33(27-30-20-13-11-14-21-30)43-39(48)50-41(6,7)8)35(32-24-18-19-29(2)26-32)36(45)42-34(38(47)49-40(3,4)5)28-31-22-15-12-16-23-31/h11-16,18-24,26,33-35H,9-10,17,25,27-28H2,1-8H3,(H,42,45)(H,43,48).

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

tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 685.91 g/mol, XLogP of 7.26, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18216522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).