ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate

C28H45N3O7 — CID 18045771

About ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate

ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate (PubChem CID 18045771) has the molecular formula C28H45N3O7 and a molecular weight of 535.68 g/mol. Its IUPAC name is ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
• PubChem CID: 18045771
• Molecular Formula: C28H45N3O7
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.33
• IUPAC Name: ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
• SMILES: CCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1O
• InChI: InChI=1S/C28H45N3O7/c1-9-16-31(26(35)21(17-18(3)4)30-27(36)38-28(6,7)8)23(20-13-11-12-19(5)24(20)33)25(34)29-15-14-22(32)37-10-2/h11-13,18,21,23,33H,9-10,14-17H2,1-8H3,(H,29,34)(H,30,36)
• InChIKey: RYYNCPJCXQVCBH-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	3.99
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-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate (CID 18045771) is ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate is CCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1O.

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

The InChIKey is RYYNCPJCXQVCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O7/c1-9-16-31(26(35)21(17-18(3)4)30-27(36)38-28(6,7)8)23(20-13-11-12-19(5)24(20)33)25(34)29-15-14-22(32)37-10-2/h11-13,18,21,23,33H,9-10,14-17H2,1-8H3,(H,29,34)(H,30,36).

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

ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate has a molecular weight of 535.68 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18045771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).