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

C33H49N3O3 — CID 11519445

About (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethyl-6-phenylhex-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-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (PubChem CID 11519445) has the molecular formula C33H49N3O3 and a molecular weight of 535.77 g/mol. Its IUPAC name is (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethyl-6-phenylhex-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-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
• PubChem CID: 11519445
• Molecular Formula: C33H49N3O3
• Molecular Weight: 535.77 g/mol
• Exact Mass: 535.38
• IUPAC Name: (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethyl-6-phenylhex-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)C(O)c1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C33H49N3O3/c1-22(2)26(21-23(3)27(37)24-17-13-11-14-18-24)36(10)31(39)29(32(4,5)6)35-30(38)28(34-9)33(7,8)25-19-15-12-16-20-25/h11-22,26-29,34,37H,1-10H3,(H,35,38)/b23-21+/t26-,27?,28-,29-/m1/s1
• InChIKey: HTOZTDPNNYZTSI-XNQUXKCISA-N
• XLogP: 5.25
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.77
LogP ≤ 5	5.25
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-dimethyl-6-phenylhex-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-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (CID 11519445) is (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethyl-6-phenylhex-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-dimethyl-6-phenylhex-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-dimethyl-6-phenylhex-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)C(O)c1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

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

The InChIKey is HTOZTDPNNYZTSI-XNQUXKCISA-N. The full InChI is InChI=1S/C33H49N3O3/c1-22(2)26(21-23(3)27(37)24-17-13-11-14-18-24)36(10)31(39)29(32(4,5)6)35-30(38)28(34-9)33(7,8)25-19-15-12-16-20-25/h11-22,26-29,34,37H,1-10H3,(H,35,38)/b23-21+/t26-,27?,28-,29-/m1/s1.

What are the key properties of (2S)-N-[(E,3S)-6-hydroxy-2,5-dimethyl-6-phenylhex-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-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide has a molecular weight of 535.77 g/mol, XLogP of 5.25, 11 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-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is sourced from PubChem (CID 11519445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).