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

C30H39F2N3O7 — CID 118934238

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

[(2S,3S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate (PubChem CID 118934238) has the molecular formula C30H39F2N3O7 and a molecular weight of 591.65 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
• PubChem CID: 118934238
• Molecular Formula: C30H39F2N3O7
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.28
• IUPAC Name: [(2S,3S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)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/C1CCCCC1)[C@H](C)OC(=O)C1CCCN1C(C)=O
• InChI: InChI=1S/C30H39F2N3O7/c1-18(42-29(39)25-10-7-13-35(25)19(2)36)27(30(40)41-3)34-28(38)24(16-21-14-22(31)17-23(32)15-21)33-26(37)12-11-20-8-5-4-6-9-20/h11-12,14-15,17-18,20,24-25,27H,4-10,13,16H2,1-3H3,(H,33,37)(H,34,38)/b12-11+/t18-,24-,25?,27-/m0/s1
• InChIKey: HOPVAUKQENPQJE-ZCJLALGDSA-N
• XLogP: 2.73
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate (CID 118934238) is [(2S,3S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate.

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

The canonical SMILES for [(2S,3S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)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/C1CCCCC1)[C@H](C)OC(=O)C1CCCN1C(C)=O.

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

The InChIKey is HOPVAUKQENPQJE-ZCJLALGDSA-N. The full InChI is InChI=1S/C30H39F2N3O7/c1-18(42-29(39)25-10-7-13-35(25)19(2)36)27(30(40)41-3)34-28(38)24(16-21-14-22(31)17-23(32)15-21)33-26(37)12-11-20-8-5-4-6-9-20/h11-12,14-15,17-18,20,24-25,27H,4-10,13,16H2,1-3H3,(H,33,37)(H,34,38)/b12-11+/t18-,24-,25?,27-/m0/s1.

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

[(2S,3S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate has a molecular weight of 591.65 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118934238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).