ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate

C29H47N3O7 — CID 18047661

About ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate

ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate (PubChem CID 18047661) has the molecular formula C29H47N3O7 and a molecular weight of 549.71 g/mol. Its IUPAC name is ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate
• PubChem CID: 18047661
• Molecular Formula: C29H47N3O7
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.34
• IUPAC Name: ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate
• SMILES: CCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(O)c1
• InChI: InChI=1S/C29H47N3O7/c1-8-10-11-17-32(27(36)23(18-20(3)4)31-28(37)39-29(5,6)7)25(21-13-12-14-22(33)19-21)26(35)30-16-15-24(34)38-9-2/h12-14,19-20,23,25,33H,8-11,15-18H2,1-7H3,(H,30,35)(H,31,37)
• InChIKey: SJKFFGIRTCCPCI-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate (CID 18047661) is ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate is CCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(O)c1.

What is the InChIKey of ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate?

The InChIKey is SJKFFGIRTCCPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O7/c1-8-10-11-17-32(27(36)23(18-20(3)4)31-28(37)39-29(5,6)7)25(21-13-12-14-22(33)19-21)26(35)30-16-15-24(34)38-9-2/h12-14,19-20,23,25,33H,8-11,15-18H2,1-7H3,(H,30,35)(H,31,37).

What are the key properties of ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate?

ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate has a molecular weight of 549.71 g/mol, XLogP of 4.46, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18047661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).