acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane

C34H57N3O4 — CID 142877241

About acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane

acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane (PubChem CID 142877241) has the molecular formula C34H57N3O4 and a molecular weight of 571.85 g/mol. Its IUPAC name is acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane.

Molecular Properties

• Compound Name: acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane
• PubChem CID: 142877241
• Molecular Formula: C34H57N3O4
• Molecular Weight: 571.85 g/mol
• Exact Mass: 571.43
• IUPAC Name: acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane
• SMILES: C#C.CCC.CCOC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)[C@@H](NC)C(C)(CC)c1cc(C)cc(C)c1)C(C)(C)C
• InChI: InChI=1S/C29H47N3O4.C3H8.C2H2/c1-12-29(9,22-17-19(3)16-20(4)18-22)23(30-10)25(33)31-24(28(6,7)8)26(34)32(11)15-14-21(5)27(35)36-13-2;1-3-2;1-2/h14,16-18,23-24,30H,12-13,15H2,1-11H3,(H,31,33);3H2,1-2H3;1-2H/b21-14+;;/t23-,24?,29?;;/m1../s1
• InChIKey: JONALAAANMKJIY-LQJBATGHSA-N
• XLogP: 5.72
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.85
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane?

The IUPAC name of acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane (CID 142877241) is acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane.

What is the SMILES notation for acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane?

The canonical SMILES for acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane is C#C.CCC.CCOC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)[C@@H](NC)C(C)(CC)c1cc(C)cc(C)c1)C(C)(C)C.

What is the InChIKey of acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane?

The InChIKey is JONALAAANMKJIY-LQJBATGHSA-N. The full InChI is InChI=1S/C29H47N3O4.C3H8.C2H2/c1-12-29(9,22-17-19(3)16-20(4)18-22)23(30-10)25(33)31-24(28(6,7)8)26(34)32(11)15-14-21(5)27(35)36-13-2;1-3-2;1-2/h14,16-18,23-24,30H,12-13,15H2,1-11H3,(H,31,33);3H2,1-2H3;1-2H/b21-14+;;/t23-,24?,29?;;/m1../s1.

What are the key properties of acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane?

acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane has a molecular weight of 571.85 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane is sourced from PubChem (CID 142877241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).