tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate

C36H53N3O7 — CID 18014330

About tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18014330) has the molecular formula C36H53N3O7 and a molecular weight of 639.83 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18014330
• Molecular Formula: C36H53N3O7
• Molecular Weight: 639.83 g/mol
• Exact Mass: 639.39
• IUPAC Name: tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: CC(C)CCC(C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)cc1
• InChI: InChI=1S/C36H53N3O7/c1-23(2)16-17-24(3)39(32(42)25(4)37-34(44)46-36(8,9)10)30(27-18-20-28(40)21-19-27)31(41)38-29(33(43)45-35(5,6)7)22-26-14-12-11-13-15-26/h11-15,18-21,23-25,29-30,40H,16-17,22H2,1-10H3,(H,37,44)(H,38,41)
• InChIKey: PWEAEVBSAIFICK-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.83
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18014330) is tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate is CC(C)CCC(C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)cc1.

What is the InChIKey of tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is PWEAEVBSAIFICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N3O7/c1-23(2)16-17-24(3)39(32(42)25(4)37-34(44)46-36(8,9)10)30(27-18-20-28(40)21-19-27)31(41)38-29(33(43)45-35(5,6)7)22-26-14-12-11-13-15-26/h11-15,18-21,23-25,29-30,40H,16-17,22H2,1-10H3,(H,37,44)(H,38,41).

What are the key properties of tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 639.83 g/mol, XLogP of 6.07, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18014330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).