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

C30H49N3O7 — CID 18025431

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

ethyl 3-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate (PubChem CID 18025431) has the molecular formula C30H49N3O7 and a molecular weight of 563.74 g/mol. Its IUPAC name is ethyl 3-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
• PubChem CID: 18025431
• Molecular Formula: C30H49N3O7
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.36
• IUPAC Name: ethyl 3-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
• SMILES: CCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCCC(=O)OCC)c1cccc(O)c1
• InChI: InChI=1S/C30H49N3O7/c1-8-11-12-13-19-33(28(37)25(21(4)9-2)32-29(38)40-30(5,6)7)26(22-15-14-16-23(34)20-22)27(36)31-18-17-24(35)39-10-3/h14-16,20-21,25-26,34H,8-13,17-19H2,1-7H3,(H,31,36)(H,32,38)
• InChIKey: JSXJOBHPQMRKOR-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	4.85
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-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate (CID 18025431) is ethyl 3-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate.

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

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

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

The InChIKey is JSXJOBHPQMRKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O7/c1-8-11-12-13-19-33(28(37)25(21(4)9-2)32-29(38)40-30(5,6)7)26(22-15-14-16-23(34)20-22)27(36)31-18-17-24(35)39-10-3/h14-16,20-21,25-26,34H,8-13,17-19H2,1-7H3,(H,31,36)(H,32,38).

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

ethyl 3-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate has a molecular weight of 563.74 g/mol, XLogP of 4.85, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18025431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).