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

C42H57N3O7 — CID 18217407

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

tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18217407) has the molecular formula C42H57N3O7 and a molecular weight of 715.93 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18217407
• Molecular Formula: C42H57N3O7
• Molecular Weight: 715.93 g/mol
• Exact Mass: 715.42
• IUPAC Name: tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: CC(C)CCC(C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1
• InChI: InChI=1S/C42H57N3O7/c1-28(2)23-24-29(3)45(38(48)34(25-30-17-12-10-13-18-30)44-40(50)52-42(7,8)9)36(32-21-16-22-33(46)27-32)37(47)43-35(39(49)51-41(4,5)6)26-31-19-14-11-15-20-31/h10-22,27-29,34-36,46H,23-26H2,1-9H3,(H,43,47)(H,44,50)
• InChIKey: JOYXBTYJGOJSGT-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.93
LogP ≤ 5	7.29
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-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18217407) is tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is CC(C)CCC(C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1.

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

The InChIKey is JOYXBTYJGOJSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N3O7/c1-28(2)23-24-29(3)45(38(48)34(25-30-17-12-10-13-18-30)44-40(50)52-42(7,8)9)36(32-21-16-22-33(46)27-32)37(47)43-35(39(49)51-41(4,5)6)26-31-19-14-11-15-20-31/h10-22,27-29,34-36,46H,23-26H2,1-9H3,(H,43,47)(H,44,50).

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

tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 715.93 g/mol, XLogP of 7.29, 15 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-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18217407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).