(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C28H43N3O4 — CID 59234462

About (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 59234462) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 59234462
• Molecular Formula: C28H43N3O4
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.33
• IUPAC Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H43N3O4/c1-18(2)22(16-19(3)27(34)35)31(8)26(33)24(28(4,5)6)29-25(32)23-17-21(14-15-30(23)7)20-12-10-9-11-13-20/h9-13,16,18,21-24H,14-15,17H2,1-8H3,(H,29,32)(H,34,35)/b19-16+/t21-,22+,23+,24+/m0/s1
• InChIKey: KNNXURPSBFYBEK-QLCIFHHJSA-N
• XLogP: 3.91
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 59234462) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1C)C(C)(C)C)C(=O)O.

What is the InChIKey of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is KNNXURPSBFYBEK-QLCIFHHJSA-N. The full InChI is InChI=1S/C28H43N3O4/c1-18(2)22(16-19(3)27(34)35)31(8)26(33)24(28(4,5)6)29-25(32)23-17-21(14-15-30(23)7)20-12-10-9-11-13-20/h9-13,16,18,21-24H,14-15,17H2,1-8H3,(H,29,32)(H,34,35)/b19-16+/t21-,22+,23+,24+/m0/s1.

What are the key properties of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 485.67 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 59234462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).