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

C33H45N3O7 — CID 18033365

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

tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18033365) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18033365
• Molecular Formula: C33H45N3O7
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.33
• IUPAC Name: tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: C=CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1C
• InChI: InChI=1S/C33H45N3O7/c1-9-19-36(29(39)26(21-37)35-31(41)43-33(6,7)8)27(24-18-14-13-15-22(24)2)28(38)34-25(30(40)42-32(3,4)5)20-23-16-11-10-12-17-23/h9-18,25-27,37H,1,19-21H2,2-8H3,(H,34,38)(H,35,41)
• InChIKey: MQFZUNBVCWVIFV-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18033365) is tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate is C=CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1C.

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

The InChIKey is MQFZUNBVCWVIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O7/c1-9-19-36(29(39)26(21-37)35-31(41)43-33(6,7)8)27(24-18-14-13-15-22(24)2)28(38)34-25(30(40)42-32(3,4)5)20-23-16-11-10-12-17-23/h9-18,25-27,37H,1,19-21H2,2-8H3,(H,34,38)(H,35,41).

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

tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 595.74 g/mol, XLogP of 4.01, 12 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-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18033365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).