(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid

C33H41F2N5O6 — CID 175290322

About (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid (PubChem CID 175290322) has the molecular formula C33H41F2N5O6 and a molecular weight of 641.72 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid
• PubChem CID: 175290322
• Molecular Formula: C33H41F2N5O6
• Molecular Weight: 641.72 g/mol
• Exact Mass: 641.30
• IUPAC Name: (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](N)C(=O)N([C@@H](CCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O)[C@@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C33H41F2N5O6/c1-19(36)30(42)40(27(32(45)46)16-28(37)41)25(31(43)44)12-13-38-29(33(2,3)4)26-14-21(23-15-22(34)10-11-24(23)35)18-39(26)17-20-8-6-5-7-9-20/h5-11,14-15,18-19,25,27,29,38H,12-13,16-17,36H2,1-4H3,(H2,37,41)(H,43,44)(H,45,46)/t19-,25-,27-,29-/m0/s1
• InChIKey: JZEMCVWBPYMLLN-SJNCIQNSSA-N
• XLogP: 3.51
• TPSA: 180.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.72
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid (CID 175290322) is (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid is C[C@H](N)C(=O)N([C@@H](CCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O)[C@@H](CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid?

The InChIKey is JZEMCVWBPYMLLN-SJNCIQNSSA-N. The full InChI is InChI=1S/C33H41F2N5O6/c1-19(36)30(42)40(27(32(45)46)16-28(37)41)25(31(43)44)12-13-38-29(33(2,3)4)26-14-21(23-15-22(34)10-11-24(23)35)18-39(26)17-20-8-6-5-7-9-20/h5-11,14-15,18-19,25,27,29,38H,12-13,16-17,36H2,1-4H3,(H2,37,41)(H,43,44)(H,45,46)/t19-,25-,27-,29-/m0/s1.

What are the key properties of (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid has a molecular weight of 641.72 g/mol, XLogP of 3.51, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175290322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).