(E,4S)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid

C22H39N3O4 — CID 71210973

About (E,4S)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid

(E,4S)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid (PubChem CID 71210973) has the molecular formula C22H39N3O4 and a molecular weight of 409.57 g/mol. Its IUPAC name is (E,4S)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
• PubChem CID: 71210973
• Molecular Formula: C22H39N3O4
• Molecular Weight: 409.57 g/mol
• Exact Mass: 409.29
• IUPAC Name: (E,4S)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
• SMILES: C/C(=C\[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(C)C)C(=O)O
• InChI: InChI=1S/C22H39N3O4/c1-13(2)17(12-16(7)22(28)29)23-21(27)19(14(3)4)24-20(26)18-10-8-9-11-25(18)15(5)6/h12-15,17-19H,8-11H2,1-7H3,(H,23,27)(H,24,26)(H,28,29)/b16-12+/t17-,18-,19+/m1/s1
• InChIKey: LALHEERAGOOARC-TWISPXHRSA-N
• XLogP: 2.56
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.57
LogP ≤ 5	2.56
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 (E,4S)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid?

The IUPAC name of (E,4S)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid (CID 71210973) is (E,4S)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid.

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

The canonical SMILES for (E,4S)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid is C/C(=C\[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(C)C)C(=O)O.

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

The InChIKey is LALHEERAGOOARC-TWISPXHRSA-N. The full InChI is InChI=1S/C22H39N3O4/c1-13(2)17(12-16(7)22(28)29)23-21(27)19(14(3)4)24-20(26)18-10-8-9-11-25(18)15(5)6/h12-15,17-19H,8-11H2,1-7H3,(H,23,27)(H,24,26)(H,28,29)/b16-12+/t17-,18-,19+/m1/s1.

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

(E,4S)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid has a molecular weight of 409.57 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid is sourced from PubChem (CID 71210973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).