methyl 2-[[2-(4-ethynylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate

C29H43N3O6 — CID 18047977

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

methyl 2-[[2-(4-ethynylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (PubChem CID 18047977) has the molecular formula C29H43N3O6 and a molecular weight of 529.68 g/mol. Its IUPAC name is methyl 2-[[2-(4-ethynylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(4-ethynylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18047977
• Molecular Formula: C29H43N3O6
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.32
• IUPAC Name: methyl 2-[[2-(4-ethynylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
• SMILES: C#Cc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)CC)cc1
• InChI: InChI=1S/C29H43N3O6/c1-11-20-13-15-21(16-14-20)24(25(34)30-18-23(33)37-10)32(29(8,9)12-2)26(35)22(17-19(3)4)31-27(36)38-28(5,6)7/h1,13-16,19,22,24H,12,17-18H2,2-10H3,(H,30,34)(H,31,36)
• InChIKey: LEJVDIDBFPYJCL-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	3.95
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-(4-ethynylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(4-ethynylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (CID 18047977) is methyl 2-[[2-(4-ethynylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.

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

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

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

The InChIKey is LEJVDIDBFPYJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O6/c1-11-20-13-15-21(16-14-20)24(25(34)30-18-23(33)37-10)32(29(8,9)12-2)26(35)22(17-19(3)4)31-27(36)38-28(5,6)7/h1,13-16,19,22,24H,12,17-18H2,2-10H3,(H,30,34)(H,31,36).

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

methyl 2-[[2-(4-ethynylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate has a molecular weight of 529.68 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(4-ethynylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18047977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).