N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C53H65F5N6O10 — CID 159793828

About N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 159793828) has the molecular formula C53H65F5N6O10 and a molecular weight of 1041.12 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 159793828
• Molecular Formula: C53H65F5N6O10
• Molecular Weight: 1041.12 g/mol
• Exact Mass: 1040.47
• IUPAC Name: N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)c1.COc1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H36FN3O5.C23H28FN3O3.C2HF3O2/c1-28(2,3)37-27(35)31-21(15-19-9-5-6-13-24(19)29)17-25(33)32-14-8-11-22(32)18-30-26(34)20-10-7-12-23(16-20)36-4;1-30-20-9-4-7-17(13-20)23(29)26-15-19-8-5-11-27(19)22(28)14-18(25)12-16-6-2-3-10-21(16)24;3-2(4,5)1(6)7/h5-7,9-10,12-13,16,21-22H,8,11,14-15,17-18H2,1-4H3,(H,30,34)(H,31,35);2-4,6-7,9-10,13,18-19H,5,8,11-12,14-15,25H2,1H3,(H,26,29);(H,6,7)/t21-,22+;18-,19+;/m11./s1
• InChIKey: RLFXGNCDDRJKDO-KAUQWNMFSA-N
• XLogP: 7.23
• TPSA: 218.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.12
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 159793828) is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid is COc1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)c1.COc1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is RLFXGNCDDRJKDO-KAUQWNMFSA-N. The full InChI is InChI=1S/C28H36FN3O5.C23H28FN3O3.C2HF3O2/c1-28(2,3)37-27(35)31-21(15-19-9-5-6-13-24(19)29)17-25(33)32-14-8-11-22(32)18-30-26(34)20-10-7-12-23(16-20)36-4;1-30-20-9-4-7-17(13-20)23(29)26-15-19-8-5-11-27(19)22(28)14-18(25)12-16-6-2-3-10-21(16)24;3-2(4,5)1(6)7/h5-7,9-10,12-13,16,21-22H,8,11,14-15,17-18H2,1-4H3,(H,30,34)(H,31,35);2-4,6-7,9-10,13,18-19H,5,8,11-12,14-15,25H2,1H3,(H,26,29);(H,6,7)/t21-,22+;18-,19+;/m11./s1.

What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 1041.12 g/mol, XLogP of 7.23, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159793828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).