(4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C26H47N3O4 — CID 91159029

About (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 91159029) has the molecular formula C26H47N3O4 and a molecular weight of 465.68 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 91159029
• Molecular Formula: C26H47N3O4
• Molecular Weight: 465.68 g/mol
• Exact Mass: 465.36
• IUPAC Name: (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CCCNC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)O)C(C)C)C1CCCCC1
• InChI: InChI=1S/C26H47N3O4/c1-8-16-27-26(9-2,10-3)25(33)28-22(20-14-12-11-13-15-20)23(30)29(7)21(18(4)5)17-19(6)24(31)32/h17-18,20-22,27H,8-16H2,1-7H3,(H,28,33)(H,31,32)/t21-,22+/m1/s1
• InChIKey: ZWGLGQZMWFMRAM-YADHBBJMSA-N
• XLogP: 4.12
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.68
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
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 (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 91159029) is (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCCNC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)O)C(C)C)C1CCCCC1.

What is the InChIKey of (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is ZWGLGQZMWFMRAM-YADHBBJMSA-N. The full InChI is InChI=1S/C26H47N3O4/c1-8-16-27-26(9-2,10-3)25(33)28-22(20-14-12-11-13-15-20)23(30)29(7)21(18(4)5)17-19(6)24(31)32/h17-18,20-22,27H,8-16H2,1-7H3,(H,28,33)(H,31,32)/t21-,22+/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 465.68 g/mol, XLogP of 4.12, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 91159029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).