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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid

C40H51F2N7O11S — CID 121428794

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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid (PubChem CID 121428794) has the molecular formula C40H51F2N7O11S and a molecular weight of 875.95 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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid
• PubChem CID: 121428794
• Molecular Formula: C40H51F2N7O11S
• Molecular Weight: 875.95 g/mol
• Exact Mass: 875.33
• 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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-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)CC(SC[C@H](N)C(=O)O)C(=O)O)C(=O)O)C(=O)CO
• InChI: InChI=1S/C40H51F2N7O11S/c1-40(2,3)35(30-13-23(25-14-24(41)9-10-26(25)42)19-48(30)18-22-7-5-4-6-8-22)49(34(53)20-50)12-11-27(43)36(54)47-29(38(57)58)16-45-33(52)17-46-32(51)15-31(39(59)60)61-21-28(44)37(55)56/h4-10,13-14,19,27-29,31,35,50H,11-12,15-18,20-21,43-44H2,1-3H3,(H,45,52)(H,46,51)(H,47,54)(H,55,56)(H,57,58)(H,59,60)/t27-,28-,29+,31?,35-/m0/s1
• InChIKey: BYVNRQQDLOSYGW-GKIWCBCDSA-N
• XLogP: 0.90
• TPSA: 296.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.95
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid (CID 121428794) 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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-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)CC(SC[C@H](N)C(=O)O)C(=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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid?

The InChIKey is BYVNRQQDLOSYGW-GKIWCBCDSA-N. The full InChI is InChI=1S/C40H51F2N7O11S/c1-40(2,3)35(30-13-23(25-14-24(41)9-10-26(25)42)19-48(30)18-22-7-5-4-6-8-22)49(34(53)20-50)12-11-27(43)36(54)47-29(38(57)58)16-45-33(52)17-46-32(51)15-31(39(59)60)61-21-28(44)37(55)56/h4-10,13-14,19,27-29,31,35,50H,11-12,15-18,20-21,43-44H2,1-3H3,(H,45,52)(H,46,51)(H,47,54)(H,55,56)(H,57,58)(H,59,60)/t27-,28-,29+,31?,35-/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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid has a molecular weight of 875.95 g/mol, XLogP of 0.90, 23 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)-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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 121428794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).