tert-butyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-phenylacetyl]amino]-3-phenylpropanoate

C36H53N3O6 — CID 18041885

About tert-butyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-phenylacetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-phenylacetyl]amino]-3-phenylpropanoate (PubChem CID 18041885) has the molecular formula C36H53N3O6 and a molecular weight of 623.84 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-phenylacetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
• PubChem CID: 18041885
• Molecular Formula: C36H53N3O6
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.39
• IUPAC Name: tert-butyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C36H53N3O6/c1-10-11-18-23-39(32(41)29(25(2)3)38-34(43)45-36(7,8)9)30(27-21-16-13-17-22-27)31(40)37-28(33(42)44-35(4,5)6)24-26-19-14-12-15-20-26/h12-17,19-22,25,28-30H,10-11,18,23-24H2,1-9H3,(H,37,40)(H,38,43)
• InChIKey: WHWYXDPCXSOTBX-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	6.36
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-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-phenylacetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-phenylacetyl]amino]-3-phenylpropanoate (CID 18041885) is tert-butyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-phenylacetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-phenylacetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-phenylacetyl]amino]-3-phenylpropanoate is CCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-phenylacetyl]amino]-3-phenylpropanoate?

The InChIKey is WHWYXDPCXSOTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N3O6/c1-10-11-18-23-39(32(41)29(25(2)3)38-34(43)45-36(7,8)9)30(27-21-16-13-17-22-27)31(40)37-28(33(42)44-35(4,5)6)24-26-19-14-12-15-20-26/h12-17,19-22,25,28-30H,10-11,18,23-24H2,1-9H3,(H,37,40)(H,38,43).

What are the key properties of tert-butyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-phenylacetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-phenylacetyl]amino]-3-phenylpropanoate has a molecular weight of 623.84 g/mol, XLogP of 6.36, 14 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-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-phenylacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18041885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).