methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate

C33H50N4O5 — CID 69019269

About methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate

methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate (PubChem CID 69019269) has the molecular formula C33H50N4O5 and a molecular weight of 582.79 g/mol. Its IUPAC name is methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate
• PubChem CID: 69019269
• Molecular Formula: C33H50N4O5
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.38
• IUPAC Name: methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CC=C[C@H]1C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C33H50N4O5/c1-21(2)25(20-22(3)29(39)37-19-15-18-24(37)31(41)42-11)36(10)30(40)27(32(4,5)6)35-28(38)26(34-9)33(7,8)23-16-13-12-14-17-23/h12-18,20-21,24-27,34H,19H2,1-11H3,(H,35,38)/b22-20+/t24-,25+,26+,27+/m0/s1
• InChIKey: KAKQLFHTJRDQDJ-DUEBQHBBSA-N
• XLogP: 3.45
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate?

The IUPAC name of methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate (CID 69019269) is methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CC=C[C@H]1C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate?

The InChIKey is KAKQLFHTJRDQDJ-DUEBQHBBSA-N. The full InChI is InChI=1S/C33H50N4O5/c1-21(2)25(20-22(3)29(39)37-19-15-18-24(37)31(41)42-11)36(10)30(40)27(32(4,5)6)35-28(38)26(34-9)33(7,8)23-16-13-12-14-17-23/h12-18,20-21,24-27,34H,19H2,1-11H3,(H,35,38)/b22-20+/t24-,25+,26+,27+/m0/s1.

What are the key properties of methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate?

methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate has a molecular weight of 582.79 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 69019269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).