ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate

C35H58FN5O5 — CID 171329172

About ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate

ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 171329172) has the molecular formula C35H58FN5O5 and a molecular weight of 647.88 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate
• PubChem CID: 171329172
• Molecular Formula: C35H58FN5O5
• Molecular Weight: 647.88 g/mol
• Exact Mass: 647.44
• IUPAC Name: ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NCCCCCCCCCCN)C(C)(C)C
• InChI: InChI=1S/C35H58FN5O5/c1-6-46-34(45)28(24-26-17-19-27(36)20-18-26)39-32(43)29-16-15-23-41(29)33(44)30(35(3,4)5)40-31(42)25(2)38-22-14-12-10-8-7-9-11-13-21-37/h17-20,25,28-30,38H,6-16,21-24,37H2,1-5H3,(H,39,43)(H,40,42)/t25-,28-,29-,30+/m0/s1
• InChIKey: GAQSVSUXYCUYHQ-UGIQSDBZSA-N
• XLogP: 4.00
• TPSA: 142.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.88
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
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 ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate?

The IUPAC name of ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate (CID 171329172) is ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate.

What is the SMILES notation for ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate?

The canonical SMILES for ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate is CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NCCCCCCCCCCN)C(C)(C)C.

What is the InChIKey of ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate?

The InChIKey is GAQSVSUXYCUYHQ-UGIQSDBZSA-N. The full InChI is InChI=1S/C35H58FN5O5/c1-6-46-34(45)28(24-26-17-19-27(36)20-18-26)39-32(43)29-16-15-23-41(29)33(44)30(35(3,4)5)40-31(42)25(2)38-22-14-12-10-8-7-9-11-13-21-37/h17-20,25,28-30,38H,6-16,21-24,37H2,1-5H3,(H,39,43)(H,40,42)/t25-,28-,29-,30+/m0/s1.

What are the key properties of ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate?

ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 647.88 g/mol, XLogP of 4.00, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 171329172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).