(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid

C₅₃H₇₀F₂N₈O₁₄ — CID 157085079

About (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid

(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 157085079) has the molecular formula C₅₃H₇₀F₂N₈O₁₄ and a molecular weight of 1081.18 g/mol. Its IUPAC name is (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
• PubChem CID: 157085079
• Molecular Formula: C₅₃H₇₀F₂N₈O₁₄
• Molecular Weight: 1081.18 g/mol
• Exact Mass: 1080.50
• IUPAC Name: (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
• SMILES: CC(=O)CCCC(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C53H70F2N8O14/c1-30(23-42(66)32(3)58-44(68)14-10-11-31(2)65)49(73)61-40(26-43(56)67)51(75)60-38(50(74)57-21-19-45(69)59-39(52(76)77)17-18-47(71)72)20-22-63(46(70)29-64)48(53(4,5)6)41-24-34(36-25-35(54)15-16-37(36)55)28-62(41)27-33-12-8-7-9-13-33/h7-9,12-13,15-16,24-25,28,30,32,38-40,48,64H,10-11,14,17-23,26-27,29H2,1-6H3,(H2,56,67)(H,57,74)(H,58,68)(H,59,69)(H,60,75)(H,61,73)(H,71,72)(H,76,77)/t30-,32-,38-,39+,40-,48-/m0/s1
• InChIKey: SRRIKXAPELJFDD-KCGONRHASA-N
• XLogP: 2.42
• TPSA: 342.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.18
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The IUPAC name of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid (CID 157085079) is (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The canonical SMILES for (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid is CC(=O)CCCC(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The InChIKey is SRRIKXAPELJFDD-KCGONRHASA-N. The full InChI is InChI=1S/C53H70F2N8O14/c1-30(23-42(66)32(3)58-44(68)14-10-11-31(2)65)49(73)61-40(26-43(56)67)51(75)60-38(50(74)57-21-19-45(69)59-39(52(76)77)17-18-47(71)72)20-22-63(46(70)29-64)48(53(4,5)6)41-24-34(36-25-35(54)15-16-37(36)55)28-62(41)27-33-12-8-7-9-13-33/h7-9,12-13,15-16,24-25,28,30,32,38-40,48,64H,10-11,14,17-23,26-27,29H2,1-6H3,(H2,56,67)(H,57,74)(H,58,68)(H,59,69)(H,60,75)(H,61,73)(H,71,72)(H,76,77)/t30-,32-,38-,39+,40-,48-/m0/s1.

What are the key properties of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 1081.18 g/mol, XLogP of 2.42, 32 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 157085079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157085079 — identifiers, structure, computed properties (public domain)

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