ethyl 3-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate

C31H51N3O7 — CID 18025656

About ethyl 3-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (PubChem CID 18025656) has the molecular formula C31H51N3O7 and a molecular weight of 577.76 g/mol. Its IUPAC name is ethyl 3-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18025656
• Molecular Formula: C31H51N3O7
• Molecular Weight: 577.76 g/mol
• Exact Mass: 577.37
• IUPAC Name: ethyl 3-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccccc1O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)CCC(C)C
• InChI: InChI=1S/C31H51N3O7/c1-10-21(5)26(33-30(39)41-31(7,8)9)29(38)34(22(6)17-16-20(3)4)27(23-14-12-13-15-24(23)35)28(37)32-19-18-25(36)40-11-2/h12-15,20-22,26-27,35H,10-11,16-19H2,1-9H3,(H,32,37)(H,33,39)
• InChIKey: QRXPLBNIKNJGJY-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.76
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (CID 18025656) is ethyl 3-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccccc1O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)CCC(C)C.

What is the InChIKey of ethyl 3-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?

The InChIKey is QRXPLBNIKNJGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O7/c1-10-21(5)26(33-30(39)41-31(7,8)9)29(38)34(22(6)17-16-20(3)4)27(23-14-12-13-15-24(23)35)28(37)32-19-18-25(36)40-11-2/h12-15,20-22,26-27,35H,10-11,16-19H2,1-9H3,(H,32,37)(H,33,39).

What are the key properties of ethyl 3-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?

ethyl 3-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate has a molecular weight of 577.76 g/mol, XLogP of 5.10, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18025656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).