ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate

C42H52F5N7O8 — CID 134213487

About ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate

ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate (PubChem CID 134213487) has the molecular formula C42H52F5N7O8 and a molecular weight of 877.91 g/mol. Its IUPAC name is ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate
• PubChem CID: 134213487
• Molecular Formula: C42H52F5N7O8
• Molecular Weight: 877.91 g/mol
• Exact Mass: 877.38
• IUPAC Name: ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C42H52F5N7O8/c1-5-62-40(60)34-17-23(2)22-54(34)38(58)25(4)49-36(56)32-9-6-7-15-52(32)39(59)33-10-8-16-53(33)37(57)24(3)48-35(55)31(20-26-18-28(43)21-29(44)19-26)51-41(61)50-30-13-11-27(12-14-30)42(45,46)47/h11-14,18-19,21,23-25,31-34H,5-10,15-17,20,22H2,1-4H3,(H,48,55)(H,49,56)(H2,50,51,61)/t23-,24+,25+,31+,32+,33+,34+/m1/s1
• InChIKey: NWRQSQGCIMOMEC-COZPUNSESA-N
• XLogP: 3.90
• TPSA: 186.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	877.91
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate (CID 134213487) is ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate?

The InChIKey is NWRQSQGCIMOMEC-COZPUNSESA-N. The full InChI is InChI=1S/C42H52F5N7O8/c1-5-62-40(60)34-17-23(2)22-54(34)38(58)25(4)49-36(56)32-9-6-7-15-52(32)39(59)33-10-8-16-53(33)37(57)24(3)48-35(55)31(20-26-18-28(43)21-29(44)19-26)51-41(61)50-30-13-11-27(12-14-30)42(45,46)47/h11-14,18-19,21,23-25,31-34H,5-10,15-17,20,22H2,1-4H3,(H,48,55)(H,49,56)(H2,50,51,61)/t23-,24+,25+,31+,32+,33+,34+/m1/s1.

What are the key properties of ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate?

ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate has a molecular weight of 877.91 g/mol, XLogP of 3.90, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 134213487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).