(2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol

C33H45F2N5O6 — CID 175398091

About (2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol

(2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol (PubChem CID 175398091) has the molecular formula C33H45F2N5O6 and a molecular weight of 645.75 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol
• PubChem CID: 175398091
• Molecular Formula: C33H45F2N5O6
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.33
• IUPAC Name: (2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol
• SMILES: CNC(=O)[C@H](CCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)N[C@@H](CC(N)=O)C(=O)O.OCCO
• InChI: InChI=1S/C31H39F2N5O4.C2H6O2/c1-31(2,3)28(36-13-12-24(29(40)35-4)37-25(30(41)42)16-27(34)39)26-14-20(22-15-21(32)10-11-23(22)33)18-38(26)17-19-8-6-5-7-9-19;3-1-2-4/h5-11,14-15,18,24-25,28,36-37H,12-13,16-17H2,1-4H3,(H2,34,39)(H,35,40)(H,41,42);3-4H,1-2H2/t24-,25-,28-;/m0./s1
• InChIKey: OTOQECAXQFBVIV-KUFVZMFUSA-N
• XLogP: 2.55
• TPSA: 178.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol?

The IUPAC name of (2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol (CID 175398091) is (2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol.

What is the SMILES notation for (2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol?

The canonical SMILES for (2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol is CNC(=O)[C@H](CCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)N[C@@H](CC(N)=O)C(=O)O.OCCO.

What is the InChIKey of (2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol?

The InChIKey is OTOQECAXQFBVIV-KUFVZMFUSA-N. The full InChI is InChI=1S/C31H39F2N5O4.C2H6O2/c1-31(2,3)28(36-13-12-24(29(40)35-4)37-25(30(41)42)16-27(34)39)26-14-20(22-15-21(32)10-11-23(22)33)18-38(26)17-19-8-6-5-7-9-19;3-1-2-4/h5-11,14-15,18,24-25,28,36-37H,12-13,16-17H2,1-4H3,(H2,34,39)(H,35,40)(H,41,42);3-4H,1-2H2/t24-,25-,28-;/m0./s1.

What are the key properties of (2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol?

(2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol has a molecular weight of 645.75 g/mol, XLogP of 2.55, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol is sourced from PubChem (CID 175398091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).