(2S)-1-[(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid

C29H50N4O5 — CID 58669375

About (2S)-1-[(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58669375) has the molecular formula C29H50N4O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is (2S)-1-[(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 58669375
• Molecular Formula: C29H50N4O5
• Molecular Weight: 534.74 g/mol
• Exact Mass: 534.38
• IUPAC Name: (2S)-1-[(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)N1CCCCC1C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C29H50N4O5/c1-9-21(7)32-15-11-10-13-22(32)26(34)30-25(19(4)5)28(36)31(8)24(18(2)3)17-20(6)27(35)33-16-12-14-23(33)29(37)38/h17-19,21-25H,9-16H2,1-8H3,(H,30,34)(H,37,38)/b20-17+/t21?,22?,23-,24+,25-/m0/s1
• InChIKey: RUAXLKUALYYGEC-ZNBPPOLLSA-N
• XLogP: 3.29
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.74
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid (CID 58669375) is (2S)-1-[(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid is CCC(C)N1CCCCC1C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)C.

What is the InChIKey of (2S)-1-[(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is RUAXLKUALYYGEC-ZNBPPOLLSA-N. The full InChI is InChI=1S/C29H50N4O5/c1-9-21(7)32-15-11-10-13-22(32)26(34)30-25(19(4)5)28(36)31(8)24(18(2)3)17-20(6)27(35)33-16-12-14-23(33)29(37)38/h17-19,21-25H,9-16H2,1-8H3,(H,30,34)(H,37,38)/b20-17+/t21?,22?,23-,24+,25-/m0/s1.

What are the key properties of (2S)-1-[(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 534.74 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58669375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).