tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate

C37H55N3O8 — CID 18037505

About tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18037505) has the molecular formula C37H55N3O8 and a molecular weight of 669.86 g/mol. Its IUPAC name is tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18037505
• Molecular Formula: C37H55N3O8
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.40
• IUPAC Name: tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1O
• InChI: InChI=1S/C37H55N3O8/c1-9-10-11-12-16-22-40(33(44)29(24-41)39-35(46)48-37(6,7)8)30(27-21-17-18-25(2)31(27)42)32(43)38-28(34(45)47-36(3,4)5)23-26-19-14-13-15-20-26/h13-15,17-21,28-30,41-42H,9-12,16,22-24H2,1-8H3,(H,38,43)(H,39,46)
• InChIKey: DDDSIRXVQXCPNG-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18037505) is tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate is CCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1O.

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

The InChIKey is DDDSIRXVQXCPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O8/c1-9-10-11-12-16-22-40(33(44)29(24-41)39-35(46)48-37(6,7)8)30(27-21-17-18-25(2)31(27)42)32(43)38-28(34(45)47-36(3,4)5)23-26-19-14-13-15-20-26/h13-15,17-21,28-30,41-42H,9-12,16,22-24H2,1-8H3,(H,38,43)(H,39,46).

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

tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 669.86 g/mol, XLogP of 5.50, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18037505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).