(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[3-(methyliodanuidylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C28H46IN4O4- — CID 166135992

About (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[3-(methyliodanuidylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[3-(methyliodanuidylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 166135992) has the molecular formula C28H46IN4O4- and a molecular weight of 629.60 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[3-(methyliodanuidylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[3-(methyliodanuidylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 166135992
• Molecular Formula: C28H46IN4O4-
• Molecular Weight: 629.60 g/mol
• Exact Mass: 629.26
• IUPAC Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[3-(methyliodanuidylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(N[I-]C)c1
• InChI: InChI=1S/C28H46IN4O4/c1-17(2)21(15-18(3)26(36)37)33(11)25(35)23(27(4,5)6)31-24(34)22(30-10)28(7,8)19-13-12-14-20(16-19)32-29-9/h12-17,21-23,30,32H,1-11H3,(H,31,34)(H,36,37)/q-1/b18-15+/t21-,22?,23-/m1/s1
• InChIKey: YIKVNTYMMVAFIH-RUQRXOENSA-N
• XLogP: 0.64
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.60
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[3-(methyliodanuidylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[3-(methyliodanuidylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 166135992) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[3-(methyliodanuidylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[3-(methyliodanuidylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[3-(methyliodanuidylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(N[I-]C)c1.

What is the InChIKey of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[3-(methyliodanuidylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is YIKVNTYMMVAFIH-RUQRXOENSA-N. The full InChI is InChI=1S/C28H46IN4O4/c1-17(2)21(15-18(3)26(36)37)33(11)25(35)23(27(4,5)6)31-24(34)22(30-10)28(7,8)19-13-12-14-20(16-19)32-29-9/h12-17,21-23,30,32H,1-11H3,(H,31,34)(H,36,37)/q-1/b18-15+/t21-,22?,23-/m1/s1.

What are the key properties of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[3-(methyliodanuidylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[3-(methyliodanuidylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 629.60 g/mol, XLogP of 0.64, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[3-(methyliodanuidylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 166135992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).