4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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]-2-oxopentyl]amino]-4-oxobutanoic acid

C56H70F2N8O13 — CID 158085134

About 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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]-2-oxopentyl]amino]-4-oxobutanoic acid

4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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]-2-oxopentyl]amino]-4-oxobutanoic acid (PubChem CID 158085134) has the molecular formula C56H70F2N8O13 and a molecular weight of 1101.21 g/mol. Its IUPAC name is 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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]-2-oxopentyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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]-2-oxopentyl]amino]-4-oxobutanoic acid
• PubChem CID: 158085134
• Molecular Formula: C56H70F2N8O13
• Molecular Weight: 1101.21 g/mol
• Exact Mass: 1100.50
• IUPAC Name: 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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]-2-oxopentyl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](CC(=O)[C@H](C)NC(=O)OCc1ccccc1)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)NCCCC(=O)CNC(=O)CCC(=O)O
• InChI: InChI=1S/C56H70F2N8O13/c1-34(25-46(69)35(2)62-55(78)79-33-37-15-10-7-11-16-37)52(75)64-44(28-47(59)70)54(77)63-43(53(76)60-23-12-17-40(68)29-61-48(71)20-21-50(73)74)22-24-66(49(72)32-67)51(56(3,4)5)45-26-38(41-27-39(57)18-19-42(41)58)31-65(45)30-36-13-8-6-9-14-36/h6-11,13-16,18-19,26-27,31,34-35,43-44,51,67H,12,17,20-25,28-30,32-33H2,1-5H3,(H2,59,70)(H,60,76)(H,61,71)(H,62,78)(H,63,77)(H,64,75)(H,73,74)/t34-,35+,43+,44+,51+/m1/s1
• InChIKey: QTGHCCCTZFUDRT-AZQLDFHGSA-N
• XLogP: 3.98
• TPSA: 314.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.21
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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]-2-oxopentyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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]-2-oxopentyl]amino]-4-oxobutanoic acid (CID 158085134) is 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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]-2-oxopentyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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]-2-oxopentyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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]-2-oxopentyl]amino]-4-oxobutanoic acid is C[C@H](CC(=O)[C@H](C)NC(=O)OCc1ccccc1)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)NCCCC(=O)CNC(=O)CCC(=O)O.

What is the InChIKey of 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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]-2-oxopentyl]amino]-4-oxobutanoic acid?

The InChIKey is QTGHCCCTZFUDRT-AZQLDFHGSA-N. The full InChI is InChI=1S/C56H70F2N8O13/c1-34(25-46(69)35(2)62-55(78)79-33-37-15-10-7-11-16-37)52(75)64-44(28-47(59)70)54(77)63-43(53(76)60-23-12-17-40(68)29-61-48(71)20-21-50(73)74)22-24-66(49(72)32-67)51(56(3,4)5)45-26-38(41-27-39(57)18-19-42(41)58)31-65(45)30-36-13-8-6-9-14-36/h6-11,13-16,18-19,26-27,31,34-35,43-44,51,67H,12,17,20-25,28-30,32-33H2,1-5H3,(H2,59,70)(H,60,76)(H,61,71)(H,62,78)(H,63,77)(H,64,75)(H,73,74)/t34-,35+,43+,44+,51+/m1/s1.

What are the key properties of 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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]-2-oxopentyl]amino]-4-oxobutanoic acid?

4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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]-2-oxopentyl]amino]-4-oxobutanoic acid has a molecular weight of 1101.21 g/mol, XLogP of 3.98, 31 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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]-2-oxopentyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 158085134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).