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

C28H46N4O4 — CID 122467559

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

(E,4S)-4-[[(2S)-2-[[3-[3-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 122467559) has the molecular formula C28H46N4O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[3-[3-(aminomethyl)phenyl]-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-[[3-[3-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 122467559
• Molecular Formula: C28H46N4O4
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.35
• IUPAC Name: (E,4S)-4-[[(2S)-2-[[3-[3-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-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(CN)c1
• InChI: InChI=1S/C28H46N4O4/c1-17(2)21(14-18(3)26(35)36)32(10)25(34)23(27(4,5)6)31-24(33)22(30-9)28(7,8)20-13-11-12-19(15-20)16-29/h11-15,17,21-23,30H,16,29H2,1-10H3,(H,31,33)(H,35,36)/b18-14+/t21-,22?,23-/m1/s1
• InChIKey: GGBHWYHEEGFYCE-PQQFNZHWSA-N
• XLogP: 3.06
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[3-[3-(aminomethyl)phenyl]-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-[[3-[3-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 122467559) is (E,4S)-4-[[(2S)-2-[[3-[3-(aminomethyl)phenyl]-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-[[3-[3-(aminomethyl)phenyl]-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-[[3-[3-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-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(CN)c1.

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

The InChIKey is GGBHWYHEEGFYCE-PQQFNZHWSA-N. The full InChI is InChI=1S/C28H46N4O4/c1-17(2)21(14-18(3)26(35)36)32(10)25(34)23(27(4,5)6)31-24(33)22(30-9)28(7,8)20-13-11-12-19(15-20)16-29/h11-15,17,21-23,30H,16,29H2,1-10H3,(H,31,33)(H,35,36)/b18-14+/t21-,22?,23-/m1/s1.

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

(E,4S)-4-[[(2S)-2-[[3-[3-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 502.70 g/mol, XLogP of 3.06, 11 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-[[3-[3-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 122467559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).