(2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid

C58H75F2N9O16 — CID 159063479

About (2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid

(2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid (PubChem CID 159063479) has the molecular formula C58H75F2N9O16 and a molecular weight of 1192.28 g/mol. Its IUPAC name is (2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid
• PubChem CID: 159063479
• Molecular Formula: C58H75F2N9O16
• Molecular Weight: 1192.28 g/mol
• Exact Mass: 1191.53
• IUPAC Name: (2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid
• SMILES: CC(=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)NCCCC(=O)CC[C@H](NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)O
• InChI: InChI=1S/C58H75F2N9O16/c1-33(26-46(73)34(2)63-35(3)71)54(80)66-44(29-47(61)74)56(82)65-42(55(81)62-24-11-14-39(72)18-20-43(57(83)84)64-48(75)15-10-16-52(79)85-69-49(76)21-22-50(69)77)23-25-68(51(78)32-70)53(58(4,5)6)45-27-37(40-28-38(59)17-19-41(40)60)31-67(45)30-36-12-8-7-9-13-36/h7-9,12-13,17,19,27-28,31,33-34,42-44,53,70H,10-11,14-16,18,20-26,29-30,32H2,1-6H3,(H2,61,74)(H,62,81)(H,63,71)(H,64,75)(H,65,82)(H,66,80)(H,83,84)/t33-,34-,42-,43-,44-,53-/m0/s1
• InChIKey: JYTMKHQXMGJXMU-OXZJUWQRSA-N
• XLogP: 2.34
• TPSA: 369.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.28
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid?

The IUPAC name of (2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid (CID 159063479) is (2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid.

What is the SMILES notation for (2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid?

The canonical SMILES for (2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid is CC(=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)NCCCC(=O)CC[C@H](NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)O.

What is the InChIKey of (2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid?

The InChIKey is JYTMKHQXMGJXMU-OXZJUWQRSA-N. The full InChI is InChI=1S/C58H75F2N9O16/c1-33(26-46(73)34(2)63-35(3)71)54(80)66-44(29-47(61)74)56(82)65-42(55(81)62-24-11-14-39(72)18-20-43(57(83)84)64-48(75)15-10-16-52(79)85-69-49(76)21-22-50(69)77)23-25-68(51(78)32-70)53(58(4,5)6)45-27-37(40-28-38(59)17-19-41(40)60)31-67(45)30-36-12-8-7-9-13-36/h7-9,12-13,17,19,27-28,31,33-34,42-44,53,70H,10-11,14-16,18,20-26,29-30,32H2,1-6H3,(H2,61,74)(H,62,81)(H,63,71)(H,64,75)(H,65,82)(H,66,80)(H,83,84)/t33-,34-,42-,43-,44-,53-/m0/s1.

What are the key properties of (2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid?

(2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid has a molecular weight of 1192.28 g/mol, XLogP of 2.34, 34 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid is sourced from PubChem (CID 159063479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).