4-[[2-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C37H46F2N6O9 — CID 134175184

About 4-[[2-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

4-[[2-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 134175184) has the molecular formula C37H46F2N6O9 and a molecular weight of 756.80 g/mol. Its IUPAC name is 4-[[2-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 134175184
• Molecular Formula: C37H46F2N6O9
• Molecular Weight: 756.80 g/mol
• Exact Mass: 756.33
• IUPAC Name: 4-[[2-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)N[C@H](CNC(=O)CNC(=O)CCC(=O)O)C(=O)O)C(=O)CO
• InChI: InChI=1S/C37H46F2N6O9/c1-37(2,3)34(29-15-23(25-16-24(38)9-10-26(25)39)20-44(29)19-22-7-5-4-6-8-22)45(32(49)21-46)14-13-27(40)35(52)43-28(36(53)54)17-41-31(48)18-42-30(47)11-12-33(50)51/h4-10,15-16,20,27-28,34,46H,11-14,17-19,21,40H2,1-3H3,(H,41,48)(H,42,47)(H,43,52)(H,50,51)(H,53,54)/t27-,28+,34-/m0/s1
• InChIKey: XIDJRPLDBWPSEJ-FPQPQGOJSA-N
• XLogP: 1.77
• TPSA: 233.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.80
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 134175184) is 4-[[2-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[2-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)N[C@H](CNC(=O)CNC(=O)CCC(=O)O)C(=O)O)C(=O)CO.

What is the InChIKey of 4-[[2-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is XIDJRPLDBWPSEJ-FPQPQGOJSA-N. The full InChI is InChI=1S/C37H46F2N6O9/c1-37(2,3)34(29-15-23(25-16-24(38)9-10-26(25)39)20-44(29)19-22-7-5-4-6-8-22)45(32(49)21-46)14-13-27(40)35(52)43-28(36(53)54)17-41-31(48)18-42-30(47)11-12-33(50)51/h4-10,15-16,20,27-28,34,46H,11-14,17-19,21,40H2,1-3H3,(H,41,48)(H,42,47)(H,43,52)(H,50,51)(H,53,54)/t27-,28+,34-/m0/s1.

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

4-[[2-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 756.80 g/mol, XLogP of 1.77, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134175184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).