ethyl 2-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoxy]acetate

C31H51N3O5 — CID 91168277

About ethyl 2-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoxy]acetate

ethyl 2-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoxy]acetate (PubChem CID 91168277) has the molecular formula C31H51N3O5 and a molecular weight of 545.77 g/mol. Its IUPAC name is ethyl 2-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoxy]acetate
• PubChem CID: 91168277
• Molecular Formula: C31H51N3O5
• Molecular Weight: 545.77 g/mol
• Exact Mass: 545.38
• IUPAC Name: ethyl 2-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoxy]acetate
• SMILES: CCOC(=O)COCC(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(NC)C(C)(C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C31H51N3O5/c1-12-39-25(35)20-38-19-22(4)18-24(21(2)3)34(11)29(37)27(30(5,6)7)33-28(36)26(32-10)31(8,9)23-16-14-13-15-17-23/h13-18,21,24,26-27,32H,12,19-20H2,1-11H3,(H,33,36)/t24-,26?,27-/m1/s1
• InChIKey: XOHJPIXUUWMAOJ-FXQIWMCUSA-N
• XLogP: 4.09
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.77
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoxy]acetate?

The IUPAC name of ethyl 2-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoxy]acetate (CID 91168277) is ethyl 2-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoxy]acetate.

What is the SMILES notation for ethyl 2-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoxy]acetate?

The canonical SMILES for ethyl 2-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoxy]acetate is CCOC(=O)COCC(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(NC)C(C)(C)c1ccccc1)C(C)(C)C.

What is the InChIKey of ethyl 2-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoxy]acetate?

The InChIKey is XOHJPIXUUWMAOJ-FXQIWMCUSA-N. The full InChI is InChI=1S/C31H51N3O5/c1-12-39-25(35)20-38-19-22(4)18-24(21(2)3)34(11)29(37)27(30(5,6)7)33-28(36)26(32-10)31(8,9)23-16-14-13-15-17-23/h13-18,21,24,26-27,32H,12,19-20H2,1-11H3,(H,33,36)/t24-,26?,27-/m1/s1.

What are the key properties of ethyl 2-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoxy]acetate?

ethyl 2-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoxy]acetate has a molecular weight of 545.77 g/mol, XLogP of 4.09, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoxy]acetate is sourced from PubChem (CID 91168277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).