tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate

C33H45N3O7 — CID 18012320

About tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18012320) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18012320
• Molecular Formula: C33H45N3O7
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.33
• IUPAC Name: tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1)C1CC1C
• InChI: InChI=1S/C33H45N3O7/c1-20-17-26(20)36(29(39)21(2)34-31(41)43-33(6,7)8)27(23-15-12-16-24(37)19-23)28(38)35-25(30(40)42-32(3,4)5)18-22-13-10-9-11-14-22/h9-16,19-21,25-27,37H,17-18H2,1-8H3,(H,34,41)(H,35,38)
• InChIKey: ZNLFWIBVAHNISA-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18012320) is tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate is CC(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1)C1CC1C.

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

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

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

tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 595.74 g/mol, XLogP of 4.65, 10 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-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18012320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).