(2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

C27H45N3O3 — CID 11712293

About (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

(2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (PubChem CID 11712293) has the molecular formula C27H45N3O3 and a molecular weight of 459.68 g/mol. Its IUPAC name is (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
• PubChem CID: 11712293
• Molecular Formula: C27H45N3O3
• Molecular Weight: 459.68 g/mol
• Exact Mass: 459.35
• IUPAC Name: (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)CO)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C27H45N3O3/c1-18(2)21(16-19(3)17-31)30(10)25(33)23(26(4,5)6)29-24(32)22(28-9)27(7,8)20-14-12-11-13-15-20/h11-16,18,21-23,28,31H,17H2,1-10H3,(H,29,32)/b19-16+/t21-,22-,23-/m1/s1
• InChIKey: HYXZKJBWXBYYHE-UVAGCALHSA-N
• XLogP: 3.50
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.68
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (CID 11712293) is (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)CO)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?

The InChIKey is HYXZKJBWXBYYHE-UVAGCALHSA-N. The full InChI is InChI=1S/C27H45N3O3/c1-18(2)21(16-19(3)17-31)30(10)25(33)23(26(4,5)6)29-24(32)22(28-9)27(7,8)20-14-12-11-13-15-20/h11-16,18,21-23,28,31H,17H2,1-10H3,(H,29,32)/b19-16+/t21-,22-,23-/m1/s1.

What are the key properties of (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?

(2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide has a molecular weight of 459.68 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is sourced from PubChem (CID 11712293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).