methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-heptylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate

C29H42N4O7 — CID 18054532

About methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-heptylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-heptylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate (PubChem CID 18054532) has the molecular formula C29H42N4O7 and a molecular weight of 558.68 g/mol. Its IUPAC name is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-heptylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-heptylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate
• PubChem CID: 18054532
• Molecular Formula: C29H42N4O7
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.31
• IUPAC Name: methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-heptylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate
• SMILES: C#Cc1ccc(C(C(=O)NCC(=O)OC)N(CCCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C29H42N4O7/c1-7-9-10-11-12-17-33(27(37)22(18-23(30)34)32-28(38)40-29(3,4)5)25(26(36)31-19-24(35)39-6)21-15-13-20(8-2)14-16-21/h2,13-16,22,25H,7,9-12,17-19H2,1,3-6H3,(H2,30,34)(H,31,36)(H,32,38)
• InChIKey: CPGLOXHTSDXQDZ-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]-heptylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-heptylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate (CID 18054532) is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-heptylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-heptylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate is C#Cc1ccc(C(C(=O)NCC(=O)OC)N(CCCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1.

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

The InChIKey is CPGLOXHTSDXQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O7/c1-7-9-10-11-12-17-33(27(37)22(18-23(30)34)32-28(38)40-29(3,4)5)25(26(36)31-19-24(35)39-6)21-15-13-20(8-2)14-16-21/h2,13-16,22,25H,7,9-12,17-19H2,1,3-6H3,(H2,30,34)(H,31,36)(H,32,38).

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

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-heptylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate has a molecular weight of 558.68 g/mol, XLogP of 2.57, 15 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]-heptylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18054532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).