tert-butyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate

C35H51N3O6 — CID 18013955

About tert-butyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate (PubChem CID 18013955) has the molecular formula C35H51N3O6 and a molecular weight of 609.81 g/mol. Its IUPAC name is tert-butyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
• PubChem CID: 18013955
• Molecular Formula: C35H51N3O6
• Molecular Weight: 609.81 g/mol
• Exact Mass: 609.38
• IUPAC Name: tert-butyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C35H51N3O6/c1-9-10-11-18-23-38(31(40)25(2)36-33(42)44-35(6,7)8)29(27-21-16-13-17-22-27)30(39)37-28(32(41)43-34(3,4)5)24-26-19-14-12-15-20-26/h12-17,19-22,25,28-29H,9-11,18,23-24H2,1-8H3,(H,36,42)(H,37,39)
• InChIKey: CLZDXGHZAYLXAN-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.81
LogP ≤ 5	6.12
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-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate (CID 18013955) is tert-butyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate.

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

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

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

The InChIKey is CLZDXGHZAYLXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O6/c1-9-10-11-18-23-38(31(40)25(2)36-33(42)44-35(6,7)8)29(27-21-16-13-17-22-27)30(39)37-28(32(41)43-34(3,4)5)24-26-19-14-12-15-20-26/h12-17,19-22,25,28-29H,9-11,18,23-24H2,1-8H3,(H,36,42)(H,37,39).

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

tert-butyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate has a molecular weight of 609.81 g/mol, XLogP of 6.12, 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-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18013955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).