(4R)-4-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N-benzyl-5-oxo-7-phenylheptanamide

C51H60F2N6O6 — CID 159681038

About (4R)-4-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N-benzyl-5-oxo-7-phenylheptanamide

(4R)-4-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N-benzyl-5-oxo-7-phenylheptanamide (PubChem CID 159681038) has the molecular formula C51H60F2N6O6 and a molecular weight of 891.07 g/mol. Its IUPAC name is (4R)-4-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N-benzyl-5-oxo-7-phenylheptanamide.

Molecular Properties

• Compound Name: (4R)-4-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N-benzyl-5-oxo-7-phenylheptanamide
• PubChem CID: 159681038
• Molecular Formula: C51H60F2N6O6
• Molecular Weight: 891.07 g/mol
• Exact Mass: 890.45
• IUPAC Name: (4R)-4-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N-benzyl-5-oxo-7-phenylheptanamide
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCC(=O)N[C@H](CCC(=O)NCc1ccccc1)C(=O)CCc1ccccc1)C(=O)CO
• InChI: InChI=1S/C51H60F2N6O6/c1-51(2,3)49(44-29-38(40-30-39(52)20-21-41(40)53)33-58(44)32-37-17-11-6-12-18-37)59(48(64)34-60)28-26-42(54)50(65)55-27-25-47(63)57-43(45(61)23-19-35-13-7-4-8-14-35)22-24-46(62)56-31-36-15-9-5-10-16-36/h4-18,20-21,29-30,33,42-43,49,60H,19,22-28,31-32,34,54H2,1-3H3,(H,55,65)(H,56,62)(H,57,63)/t42-,43+,49-/m0/s1
• InChIKey: MVFBKNMFXYLIKU-DRTZEUOGSA-N
• XLogP: 6.40
• TPSA: 175.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.07
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N-benzyl-5-oxo-7-phenylheptanamide?

The IUPAC name of (4R)-4-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N-benzyl-5-oxo-7-phenylheptanamide (CID 159681038) is (4R)-4-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N-benzyl-5-oxo-7-phenylheptanamide.

What is the SMILES notation for (4R)-4-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N-benzyl-5-oxo-7-phenylheptanamide?

The canonical SMILES for (4R)-4-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N-benzyl-5-oxo-7-phenylheptanamide is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCC(=O)N[C@H](CCC(=O)NCc1ccccc1)C(=O)CCc1ccccc1)C(=O)CO.

What is the InChIKey of (4R)-4-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N-benzyl-5-oxo-7-phenylheptanamide?

The InChIKey is MVFBKNMFXYLIKU-DRTZEUOGSA-N. The full InChI is InChI=1S/C51H60F2N6O6/c1-51(2,3)49(44-29-38(40-30-39(52)20-21-41(40)53)33-58(44)32-37-17-11-6-12-18-37)59(48(64)34-60)28-26-42(54)50(65)55-27-25-47(63)57-43(45(61)23-19-35-13-7-4-8-14-35)22-24-46(62)56-31-36-15-9-5-10-16-36/h4-18,20-21,29-30,33,42-43,49,60H,19,22-28,31-32,34,54H2,1-3H3,(H,55,65)(H,56,62)(H,57,63)/t42-,43+,49-/m0/s1.

What are the key properties of (4R)-4-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N-benzyl-5-oxo-7-phenylheptanamide?

(4R)-4-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N-benzyl-5-oxo-7-phenylheptanamide has a molecular weight of 891.07 g/mol, XLogP of 6.40, 23 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N-benzyl-5-oxo-7-phenylheptanamide is sourced from PubChem (CID 159681038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).