methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate

C30H48N4O7 — CID 18054877

About methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18054877) has the molecular formula C30H48N4O7 and a molecular weight of 576.74 g/mol. Its IUPAC name is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
• PubChem CID: 18054877
• Molecular Formula: C30H48N4O7
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.35
• IUPAC Name: methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
• SMILES: CCCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cc(C)cc(C)c1
• InChI: InChI=1S/C30H48N4O7/c1-8-9-10-11-12-13-14-34(28(38)23(18-24(31)35)33-29(39)41-30(4,5)6)26(27(37)32-19-25(36)40-7)22-16-20(2)15-21(3)17-22/h15-17,23,26H,8-14,18-19H2,1-7H3,(H2,31,35)(H,32,37)(H,33,39)
• InChIKey: VZRLYTXYHSQVLM-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	3.59
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]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate (CID 18054877) is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate is CCCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cc(C)cc(C)c1.

What is the InChIKey of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate?

The InChIKey is VZRLYTXYHSQVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O7/c1-8-9-10-11-12-13-14-34(28(38)23(18-24(31)35)33-29(39)41-30(4,5)6)26(27(37)32-19-25(36)40-7)22-16-20(2)15-21(3)17-22/h15-17,23,26H,8-14,18-19H2,1-7H3,(H2,31,35)(H,32,37)(H,33,39).

What are the key properties of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 576.74 g/mol, XLogP of 3.59, 16 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]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18054877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).