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

C29H42F2N4O7 — CID 118934166

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

[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(4-methylhexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate (PubChem CID 118934166) has the molecular formula C29H42F2N4O7 and a molecular weight of 596.67 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(4-methylhexylcarbamoylamino)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-(4-methylhexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
• PubChem CID: 118934166
• Molecular Formula: C29H42F2N4O7
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.30
• IUPAC Name: [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(4-methylhexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
• SMILES: CCC(C)CCCNC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC)[C@@H](C)OC(=O)C1CCCN1C(C)=O
• InChI: InChI=1S/C29H42F2N4O7/c1-6-17(2)9-7-11-32-29(40)33-23(15-20-13-21(30)16-22(31)14-20)26(37)34-25(28(39)41-5)18(3)42-27(38)24-10-8-12-35(24)19(4)36/h13-14,16-18,23-25H,6-12,15H2,1-5H3,(H,34,37)(H2,32,33,40)/t17?,18-,23+,24?,25+/m1/s1
• InChIKey: XJBYZAJKTYTPIE-ZATGXVRRSA-N
• XLogP: 2.60
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(4-methylhexylcarbamoylamino)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-(4-methylhexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate (CID 118934166) is [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(4-methylhexylcarbamoylamino)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-(4-methylhexylcarbamoylamino)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-(4-methylhexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate is CCC(C)CCCNC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC)[C@@H](C)OC(=O)C1CCCN1C(C)=O.

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

The InChIKey is XJBYZAJKTYTPIE-ZATGXVRRSA-N. The full InChI is InChI=1S/C29H42F2N4O7/c1-6-17(2)9-7-11-32-29(40)33-23(15-20-13-21(30)16-22(31)14-20)26(37)34-25(28(39)41-5)18(3)42-27(38)24-10-8-12-35(24)19(4)36/h13-14,16-18,23-25H,6-12,15H2,1-5H3,(H,34,37)(H2,32,33,40)/t17?,18-,23+,24?,25+/m1/s1.

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

[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(4-methylhexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate has a molecular weight of 596.67 g/mol, XLogP of 2.60, 14 rotatable bonds, 3 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-(4-methylhexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118934166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).