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

C32H49FN4O7 — CID 155042833

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

(2R)-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid (PubChem CID 155042833) has the molecular formula C32H49FN4O7 and a molecular weight of 620.76 g/mol. Its IUPAC name is (2R)-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid
• PubChem CID: 155042833
• Molecular Formula: C32H49FN4O7
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.36
• IUPAC Name: (2R)-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid
• SMILES: CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(F)c1
• InChI: InChI=1S/C32H49FN4O7/c1-18(2)23(16-19(3)27(40)35-22(30(43)44)14-15-24(38)39)37(10)29(42)26(31(4,5)6)36-28(41)25(34-9)32(7,8)20-12-11-13-21(33)17-20/h11-13,16-18,22-23,25-26,34H,14-15H2,1-10H3,(H,35,40)(H,36,41)(H,38,39)(H,43,44)/b19-16+/t22-,23-,25-,26?/m1/s1
• InChIKey: ARZIGILQWDZSIY-IANQVYSASA-N
• XLogP: 3.09
• TPSA: 165.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid (CID 155042833) is (2R)-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid.

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

The canonical SMILES for (2R)-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(F)c1.

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

The InChIKey is ARZIGILQWDZSIY-IANQVYSASA-N. The full InChI is InChI=1S/C32H49FN4O7/c1-18(2)23(16-19(3)27(40)35-22(30(43)44)14-15-24(38)39)37(10)29(42)26(31(4,5)6)36-28(41)25(34-9)32(7,8)20-12-11-13-21(33)17-20/h11-13,16-18,22-23,25-26,34H,14-15H2,1-10H3,(H,35,40)(H,36,41)(H,38,39)(H,43,44)/b19-16+/t22-,23-,25-,26?/m1/s1.

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

(2R)-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid has a molecular weight of 620.76 g/mol, XLogP of 3.09, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid is sourced from PubChem (CID 155042833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).