(E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide

C22H42N4O4 — CID 126593758

About (E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide

(E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide (PubChem CID 126593758) has the molecular formula C22H42N4O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is (E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide.

Molecular Properties

• Compound Name: (E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
• PubChem CID: 126593758
• Molecular Formula: C22H42N4O4
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.32
• IUPAC Name: (E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](N)CC(C)C
• InChI: InChI=1S/C22H42N4O4/c1-9-10-11-15(6)19(27)18(20(24)28)26(8)22(30)17(14(4)5)25(7)21(29)16(23)12-13(2)3/h9-10,13-19,27H,11-12,23H2,1-8H3,(H2,24,28)/b10-9+/t15-,16-,17+,18+,19-/m1/s1
• InChIKey: CLKXFNUXCUKDPC-DUPXWJDLSA-N
• XLogP: 1.12
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide?

The IUPAC name of (E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide (CID 126593758) is (E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide.

What is the SMILES notation for (E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide?

The canonical SMILES for (E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide is C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](N)CC(C)C.

What is the InChIKey of (E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide?

The InChIKey is CLKXFNUXCUKDPC-DUPXWJDLSA-N. The full InChI is InChI=1S/C22H42N4O4/c1-9-10-11-15(6)19(27)18(20(24)28)26(8)22(30)17(14(4)5)25(7)21(29)16(23)12-13(2)3/h9-10,13-19,27H,11-12,23H2,1-8H3,(H2,24,28)/b10-9+/t15-,16-,17+,18+,19-/m1/s1.

What are the key properties of (E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide?

(E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide has a molecular weight of 426.60 g/mol, XLogP of 1.12, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide is sourced from PubChem (CID 126593758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).