(E,4S)-4-[[(2S)-2-[[(2R)-3-(4-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C27H44N4O4 — CID 122467535

About (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[(2R)-3-(4-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 122467535) has the molecular formula C27H44N4O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 122467535
• Molecular Formula: C27H44N4O4
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.34
• IUPAC Name: (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CN[C@@H](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)c1ccc(N)cc1
• InChI: InChI=1S/C27H44N4O4/c1-16(2)20(15-17(3)25(34)35)31(10)24(33)22(26(4,5)6)30-23(32)21(29-9)27(7,8)18-11-13-19(28)14-12-18/h11-16,20-22,29H,28H2,1-10H3,(H,30,32)(H,34,35)/b17-15+/t20-,21+,22-/m1/s1
• InChIKey: ICAKKPQPKXZYJP-LFPVYJDNSA-N
• XLogP: 3.18
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 122467535) is (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

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

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CN[C@@H](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)c1ccc(N)cc1.

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

The InChIKey is ICAKKPQPKXZYJP-LFPVYJDNSA-N. The full InChI is InChI=1S/C27H44N4O4/c1-16(2)20(15-17(3)25(34)35)31(10)24(33)22(26(4,5)6)30-23(32)21(29-9)27(7,8)18-11-13-19(28)14-12-18/h11-16,20-22,29H,28H2,1-10H3,(H,30,32)(H,34,35)/b17-15+/t20-,21+,22-/m1/s1.

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

(E,4S)-4-[[(2S)-2-[[(2R)-3-(4-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 488.67 g/mol, XLogP of 3.18, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 122467535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).