[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate

C30H41F2N3O7 — CID 118934248

About [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate

[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate (PubChem CID 118934248) has the molecular formula C30H41F2N3O7 and a molecular weight of 593.67 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
• PubChem CID: 118934248
• Molecular Formula: C30H41F2N3O7
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.29
• IUPAC Name: [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H](NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)/C=C/CCCC(C)C)[C@@H](C)OC(=O)C1CCCN1C(C)=O
• InChI: InChI=1S/C30H41F2N3O7/c1-18(2)10-7-6-8-12-26(37)33-24(16-21-14-22(31)17-23(32)15-21)28(38)34-27(30(40)41-5)19(3)42-29(39)25-11-9-13-35(25)20(4)36/h8,12,14-15,17-19,24-25,27H,6-7,9-11,13,16H2,1-5H3,(H,33,37)(H,34,38)/b12-8+/t19-,24+,25?,27+/m1/s1
• InChIKey: GMIAKUSDEZNDBJ-BBNPHEHVSA-N
• XLogP: 2.97
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?

The IUPAC name of [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate (CID 118934248) is [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate.

What is the SMILES notation for [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?

The canonical SMILES for [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate is COC(=O)[C@@H](NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)/C=C/CCCC(C)C)[C@@H](C)OC(=O)C1CCCN1C(C)=O.

What is the InChIKey of [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?

The InChIKey is GMIAKUSDEZNDBJ-BBNPHEHVSA-N. The full InChI is InChI=1S/C30H41F2N3O7/c1-18(2)10-7-6-8-12-26(37)33-24(16-21-14-22(31)17-23(32)15-21)28(38)34-27(30(40)41-5)19(3)42-29(39)25-11-9-13-35(25)20(4)36/h8,12,14-15,17-19,24-25,27H,6-7,9-11,13,16H2,1-5H3,(H,33,37)(H,34,38)/b12-8+/t19-,24+,25?,27+/m1/s1.

What are the key properties of [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?

[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate has a molecular weight of 593.67 g/mol, XLogP of 2.97, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118934248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).