4-[2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C39H49F5N6O9S — CID 175107632

About 4-[2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

4-[2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175107632) has the molecular formula C39H49F5N6O9S and a molecular weight of 872.91 g/mol. Its IUPAC name is 4-[2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 175107632
• Molecular Formula: C39H49F5N6O9S
• Molecular Weight: 872.91 g/mol
• Exact Mass: 872.32
• IUPAC Name: 4-[2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N(CC[C@H](N)C(=O)NCCNC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C37H48F2N6O7S.C2HF3O2/c1-22(46)45(15-12-28(40)34(48)43-14-13-42-32(47)18-31(36(51)52)53-21-29(41)35(49)50)33(37(2,3)4)30-16-24(26-17-25(38)10-11-27(26)39)20-44(30)19-23-8-6-5-7-9-23;3-2(4,5)1(6)7/h5-11,16-17,20,28-29,31,33H,12-15,18-19,21,40-41H2,1-4H3,(H,42,47)(H,43,48)(H,49,50)(H,51,52);(H,6,7)/t28-,29-,31?,33-;/m0./s1
• InChIKey: AFVVONGUPDMVHC-XAXBRBTCSA-N
• XLogP: 3.99
• TPSA: 247.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.91
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 175107632) is 4-[2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-[2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CC(=O)N(CC[C@H](N)C(=O)NCCNC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.O=C(O)C(F)(F)F.

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

The InChIKey is AFVVONGUPDMVHC-XAXBRBTCSA-N. The full InChI is InChI=1S/C37H48F2N6O7S.C2HF3O2/c1-22(46)45(15-12-28(40)34(48)43-14-13-42-32(47)18-31(36(51)52)53-21-29(41)35(49)50)33(37(2,3)4)30-16-24(26-17-25(38)10-11-27(26)39)20-44(30)19-23-8-6-5-7-9-23;3-2(4,5)1(6)7/h5-11,16-17,20,28-29,31,33H,12-15,18-19,21,40-41H2,1-4H3,(H,42,47)(H,43,48)(H,49,50)(H,51,52);(H,6,7)/t28-,29-,31?,33-;/m0./s1.

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

4-[2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 872.91 g/mol, XLogP of 3.99, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175107632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).