(E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C26H47N3O4 — CID 58650570

About (E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 58650570) has the molecular formula C26H47N3O4 and a molecular weight of 465.68 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 58650570
• Molecular Formula: C26H47N3O4
• Molecular Weight: 465.68 g/mol
• Exact Mass: 465.36
• IUPAC Name: (E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CC[C@H]1CCC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)N(C(C)C)C1
• InChI: InChI=1S/C26H47N3O4/c1-11-19-12-13-20(29(15-19)17(4)5)23(30)27-22(26(7,8)9)24(31)28(10)21(16(2)3)14-18(6)25(32)33/h14,16-17,19-22H,11-13,15H2,1-10H3,(H,27,30)(H,32,33)/b18-14+/t19-,20?,21+,22+/m0/s1
• InChIKey: KACHDZDHMGFCLH-PSTBEZJTSA-N
• XLogP: 3.93
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.68
LogP ≤ 5	3.93
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)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 58650570) is (E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CC[C@H]1CCC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)N(C(C)C)C1.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is KACHDZDHMGFCLH-PSTBEZJTSA-N. The full InChI is InChI=1S/C26H47N3O4/c1-11-19-12-13-20(29(15-19)17(4)5)23(30)27-22(26(7,8)9)24(31)28(10)21(16(2)3)14-18(6)25(32)33/h14,16-17,19-22H,11-13,15H2,1-10H3,(H,27,30)(H,32,33)/b18-14+/t19-,20?,21+,22+/m0/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 465.68 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 58650570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).