methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate

C27H42N4O7 — CID 18053482

About methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18053482) has the molecular formula C27H42N4O7 and a molecular weight of 534.65 g/mol. Its IUPAC name is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate
• PubChem CID: 18053482
• Molecular Formula: C27H42N4O7
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.31
• IUPAC Name: methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate
• SMILES: CCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1C
• InChI: InChI=1S/C27H42N4O7/c1-8-9-10-13-31(25(35)20(15-21(28)32)30-26(36)38-27(4,5)6)23(24(34)29-16-22(33)37-7)19-12-11-17(2)14-18(19)3/h11-12,14,20,23H,8-10,13,15-16H2,1-7H3,(H2,28,32)(H,29,34)(H,30,36)
• InChIKey: WMZFDQAXOKKKBQ-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 157.13 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	534.65
LogP ≤ 5	2.42
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 methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate (CID 18053482) is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate is CCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1C.

What is the InChIKey of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?

The InChIKey is WMZFDQAXOKKKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O7/c1-8-9-10-13-31(25(35)20(15-21(28)32)30-26(36)38-27(4,5)6)23(24(34)29-16-22(33)37-7)19-12-11-17(2)14-18(19)3/h11-12,14,20,23H,8-10,13,15-16H2,1-7H3,(H2,28,32)(H,29,34)(H,30,36).

What are the key properties of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 534.65 g/mol, XLogP of 2.42, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18053482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).