[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate

C29H34F2N4O7 — CID 118934327

About [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate

[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate (PubChem CID 118934327) has the molecular formula C29H34F2N4O7 and a molecular weight of 588.61 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
• PubChem CID: 118934327
• Molecular Formula: C29H34F2N4O7
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.24
• IUPAC Name: [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@H](COC(=O)C1CCCN1C(C)=O)NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NCCc1ccccc1
• InChI: InChI=1S/C29H34F2N4O7/c1-18(36)35-12-6-9-25(35)28(39)42-17-24(27(38)41-2)33-26(37)23(15-20-13-21(30)16-22(31)14-20)34-29(40)32-11-10-19-7-4-3-5-8-19/h3-5,7-8,13-14,16,23-25H,6,9-12,15,17H2,1-2H3,(H,33,37)(H2,32,34,40)/t23-,24-,25?/m0/s1
• InChIKey: BNKPXKAEHUUNNM-JWDFLIAJSA-N
• XLogP: 1.63
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate?

The IUPAC name of [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate (CID 118934327) is [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate.

What is the SMILES notation for [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate?

The canonical SMILES for [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate is COC(=O)[C@H](COC(=O)C1CCCN1C(C)=O)NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NCCc1ccccc1.

What is the InChIKey of [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate?

The InChIKey is BNKPXKAEHUUNNM-JWDFLIAJSA-N. The full InChI is InChI=1S/C29H34F2N4O7/c1-18(36)35-12-6-9-25(35)28(39)42-17-24(27(38)41-2)33-26(37)23(15-20-13-21(30)16-22(31)14-20)34-29(40)32-11-10-19-7-4-3-5-8-19/h3-5,7-8,13-14,16,23-25H,6,9-12,15,17H2,1-2H3,(H,33,37)(H2,32,34,40)/t23-,24-,25?/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate?

[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate has a molecular weight of 588.61 g/mol, XLogP of 1.63, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118934327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).