4-[[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C42H53F5N6O11S — CID 158326877

About 4-[[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

4-[[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 158326877) has the molecular formula C42H53F5N6O11S and a molecular weight of 944.97 g/mol. Its IUPAC name is 4-[[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 158326877
• Molecular Formula: C42H53F5N6O11S
• Molecular Weight: 944.97 g/mol
• Exact Mass: 944.34
• IUPAC Name: 4-[[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)CNC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)C(=O)CO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H52F2N6O9S.C2HF3O2/c1-40(2,3)36(32-16-25(28-17-26(41)11-12-29(28)42)21-47(32)20-24-8-5-4-6-9-24)48(34(51)22-49)15-13-30(43)37(54)45-14-7-10-27(50)19-46-38(55)33(18-35(52)53)58-23-31(44)39(56)57;3-2(4,5)1(6)7/h4-6,8-9,11-12,16-17,21,30-31,33,36,49H,7,10,13-15,18-20,22-23,43-44H2,1-3H3,(H,45,54)(H,46,55)(H,52,53)(H,56,57);(H,6,7)/t30-,31-,33?,36-;/m0./s1
• InChIKey: VNLOACVCCFGYGG-ZYRGQVEVSA-N
• XLogP: 3.31
• TPSA: 284.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.97
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 158326877) is 4-[[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)CNC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)C(=O)CO.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VNLOACVCCFGYGG-ZYRGQVEVSA-N. The full InChI is InChI=1S/C40H52F2N6O9S.C2HF3O2/c1-40(2,3)36(32-16-25(28-17-26(41)11-12-29(28)42)21-47(32)20-24-8-5-4-6-9-24)48(34(51)22-49)15-13-30(43)37(54)45-14-7-10-27(50)19-46-38(55)33(18-35(52)53)58-23-31(44)39(56)57;3-2(4,5)1(6)7/h4-6,8-9,11-12,16-17,21,30-31,33,36,49H,7,10,13-15,18-20,22-23,43-44H2,1-3H3,(H,45,54)(H,46,55)(H,52,53)(H,56,57);(H,6,7)/t30-,31-,33?,36-;/m0./s1.

What are the key properties of 4-[[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

4-[[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 944.97 g/mol, XLogP of 3.31, 23 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158326877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).