(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide

C36H66N4O6 — CID 160869587

About (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide

(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide (PubChem CID 160869587) has the molecular formula C36H66N4O6 and a molecular weight of 650.95 g/mol. Its IUPAC name is (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide.

Molecular Properties

• Compound Name: (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide
• PubChem CID: 160869587
• Molecular Formula: C36H66N4O6
• Molecular Weight: 650.95 g/mol
• Exact Mass: 650.50
• IUPAC Name: (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)NC(CC)C(=O)CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CC(C)C
• InChI: InChI=1S/C36H66N4O6/c1-15-17-18-26(11)33(43)32(34(44)37-27(16-2)29(41)20-23(5)6)40(14)36(46)31(25(9)10)39(13)35(45)28(19-22(3)4)38(12)30(42)21-24(7)8/h15,17,22-28,31-33,43H,16,18-21H2,1-14H3,(H,37,44)/b17-15+/t26-,27?,28+,31+,32+,33-/m1/s1
• InChIKey: SLOSSAXQAYUOHN-CVNSEUATSA-N
• XLogP: 4.69
• TPSA: 127.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.95
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide?

The IUPAC name of (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide (CID 160869587) is (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide.

What is the SMILES notation for (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide?

The canonical SMILES for (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide is C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)NC(CC)C(=O)CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CC(C)C.

What is the InChIKey of (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide?

The InChIKey is SLOSSAXQAYUOHN-CVNSEUATSA-N. The full InChI is InChI=1S/C36H66N4O6/c1-15-17-18-26(11)33(43)32(34(44)37-27(16-2)29(41)20-23(5)6)40(14)36(46)31(25(9)10)39(13)35(45)28(19-22(3)4)38(12)30(42)21-24(7)8/h15,17,22-28,31-33,43H,16,18-21H2,1-14H3,(H,37,44)/b17-15+/t26-,27?,28+,31+,32+,33-/m1/s1.

What are the key properties of (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide?

(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide has a molecular weight of 650.95 g/mol, XLogP of 4.69, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide is sourced from PubChem (CID 160869587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).