methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate

C31H39N3O6 — CID 18216029

About methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate

methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate (PubChem CID 18216029) has the molecular formula C31H39N3O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate
• PubChem CID: 18216029
• Molecular Formula: C31H39N3O6
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.28
• IUPAC Name: methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate
• SMILES: C#Cc1ccccc1C(C(=O)NCC(=O)OC)N(CCCC)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H39N3O6/c1-7-9-19-34(27(28(36)32-21-26(35)39-6)24-18-14-13-17-23(24)8-2)29(37)25(20-22-15-11-10-12-16-22)33-30(38)40-31(3,4)5/h2,10-18,25,27H,7,9,19-21H2,1,3-6H3,(H,32,36)(H,33,38)
• InChIKey: LATCOIAYJMXWJW-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate (CID 18216029) is methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate is C#Cc1ccccc1C(C(=O)NCC(=O)OC)N(CCCC)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate?

The InChIKey is LATCOIAYJMXWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6/c1-7-9-19-34(27(28(36)32-21-26(35)39-6)24-18-14-13-17-23(24)8-2)29(37)25(20-22-15-11-10-12-16-22)33-30(38)40-31(3,4)5/h2,10-18,25,27H,7,9,19-21H2,1,3-6H3,(H,32,36)(H,33,38).

What are the key properties of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate has a molecular weight of 549.67 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18216029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).