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

C42H52F5N7O12S — CID 175102304

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

4-[[2-[[(2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175102304) has the molecular formula C42H52F5N7O12S and a molecular weight of 973.97 g/mol. Its IUPAC name is 4-[[2-[[(2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 175102304
• Molecular Formula: C42H52F5N7O12S
• Molecular Weight: 973.97 g/mol
• Exact Mass: 973.33
• IUPAC Name: 4-[[2-[[(2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-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)N[C@H](CNC(=O)CNC(=O)CC(SC[C@H](N)C(=O)O)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/C40H51F2N7O10S.C2HF3O2/c1-22(50)49(35(40(2,3)4)31-14-24(26-15-25(41)10-11-27(26)42)20-48(31)19-23-8-6-5-7-9-23)13-12-28(43)36(53)47-30(38(56)57)17-45-34(52)18-46-33(51)16-32(39(58)59)60-21-29(44)37(54)55;3-2(4,5)1(6)7/h5-11,14-15,20,28-30,32,35H,12-13,16-19,21,43-44H2,1-4H3,(H,45,52)(H,46,51)(H,47,53)(H,54,55)(H,56,57)(H,58,59);(H,6,7)/t28-,29-,30+,32?,35-;/m0./s1
• InChIKey: VYSHNNXJFATKFU-DZRGZPNHSA-N
• XLogP: 2.56
• TPSA: 313.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.97
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[(2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 175102304) is 4-[[2-[[(2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-[[2-[[(2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-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)N[C@H](CNC(=O)CNC(=O)CC(SC[C@H](N)C(=O)O)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-[[(2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VYSHNNXJFATKFU-DZRGZPNHSA-N. The full InChI is InChI=1S/C40H51F2N7O10S.C2HF3O2/c1-22(50)49(35(40(2,3)4)31-14-24(26-15-25(41)10-11-27(26)42)20-48(31)19-23-8-6-5-7-9-23)13-12-28(43)36(53)47-30(38(56)57)17-45-34(52)18-46-33(51)16-32(39(58)59)60-21-29(44)37(54)55;3-2(4,5)1(6)7/h5-11,14-15,20,28-30,32,35H,12-13,16-19,21,43-44H2,1-4H3,(H,45,52)(H,46,51)(H,47,53)(H,54,55)(H,56,57)(H,58,59);(H,6,7)/t28-,29-,30+,32?,35-;/m0./s1.

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

4-[[2-[[(2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 973.97 g/mol, XLogP of 2.56, 22 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175102304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).