methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate

C28H45N3O7 — CID 18043042

About methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate

methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate (PubChem CID 18043042) has the molecular formula C28H45N3O7 and a molecular weight of 535.68 g/mol. Its IUPAC name is methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
• PubChem CID: 18043042
• Molecular Formula: C28H45N3O7
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.33
• IUPAC Name: methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
• SMILES: CCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCC(=O)OC)c1ccccc1O
• InChI: InChI=1S/C28H45N3O7/c1-8-9-10-11-14-17-31(26(35)23(19(2)3)30-27(36)38-28(4,5)6)24(20-15-12-13-16-21(20)32)25(34)29-18-22(33)37-7/h12-13,15-16,19,23-24,32H,8-11,14,17-18H2,1-7H3,(H,29,34)(H,30,36)
• InChIKey: KANCTVKKBPBWJW-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate (CID 18043042) is methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate is CCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCC(=O)OC)c1ccccc1O.

What is the InChIKey of methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate?

The InChIKey is KANCTVKKBPBWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O7/c1-8-9-10-11-14-17-31(26(35)23(19(2)3)30-27(36)38-28(4,5)6)24(20-15-12-13-16-21(20)32)25(34)29-18-22(33)37-7/h12-13,15-16,19,23-24,32H,8-11,14,17-18H2,1-7H3,(H,29,34)(H,30,36).

What are the key properties of methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate?

methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate has a molecular weight of 535.68 g/mol, XLogP of 4.07, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18043042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).