(4R)-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]-5-oxo-4-(5-oxohexanoylamino)octanoic acid

C55H74F2N8O13 — CID 158757260

About (4R)-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]-5-oxo-4-(5-oxohexanoylamino)octanoic acid

(4R)-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]-5-oxo-4-(5-oxohexanoylamino)octanoic acid (PubChem CID 158757260) has the molecular formula C55H74F2N8O13 and a molecular weight of 1093.24 g/mol. Its IUPAC name is (4R)-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]-5-oxo-4-(5-oxohexanoylamino)octanoic acid.

Molecular Properties

• Compound Name: (4R)-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]-5-oxo-4-(5-oxohexanoylamino)octanoic acid
• PubChem CID: 158757260
• Molecular Formula: C55H74F2N8O13
• Molecular Weight: 1093.24 g/mol
• Exact Mass: 1092.53
• IUPAC Name: (4R)-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]-5-oxo-4-(5-oxohexanoylamino)octanoic acid
• SMILES: CC(=O)CCCC(=O)N[C@H](CCC(=O)O)C(=O)CCCNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)CC(=O)[C@H](C)NC(C)=O
• InChI: InChI=1S/C55H74F2N8O13/c1-32(25-46(70)34(3)60-35(4)68)52(76)63-43(28-47(58)71)54(78)62-42(53(77)59-23-12-16-45(69)41(20-21-50(74)75)61-48(72)17-11-13-33(2)67)22-24-65(49(73)31-66)51(55(5,6)7)44-26-37(39-27-38(56)18-19-40(39)57)30-64(44)29-36-14-9-8-10-15-36/h8-10,14-15,18-19,26-27,30,32,34,41-43,51,66H,11-13,16-17,20-25,28-29,31H2,1-7H3,(H2,58,71)(H,59,77)(H,60,68)(H,61,72)(H,62,78)(H,63,76)(H,74,75)/t32-,34-,41+,42-,43-,51-/m0/s1
• InChIKey: QCLQHXPUVILTND-KZRSNWSYSA-N
• XLogP: 3.32
• TPSA: 322.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.24
LogP ≤ 5	3.32
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 (4R)-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]-5-oxo-4-(5-oxohexanoylamino)octanoic acid?

The IUPAC name of (4R)-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]-5-oxo-4-(5-oxohexanoylamino)octanoic acid (CID 158757260) is (4R)-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]-5-oxo-4-(5-oxohexanoylamino)octanoic acid.

What is the SMILES notation for (4R)-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]-5-oxo-4-(5-oxohexanoylamino)octanoic acid?

The canonical SMILES for (4R)-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]-5-oxo-4-(5-oxohexanoylamino)octanoic acid is CC(=O)CCCC(=O)N[C@H](CCC(=O)O)C(=O)CCCNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)CC(=O)[C@H](C)NC(C)=O.

What is the InChIKey of (4R)-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]-5-oxo-4-(5-oxohexanoylamino)octanoic acid?

The InChIKey is QCLQHXPUVILTND-KZRSNWSYSA-N. The full InChI is InChI=1S/C55H74F2N8O13/c1-32(25-46(70)34(3)60-35(4)68)52(76)63-43(28-47(58)71)54(78)62-42(53(77)59-23-12-16-45(69)41(20-21-50(74)75)61-48(72)17-11-13-33(2)67)22-24-65(49(73)31-66)51(55(5,6)7)44-26-37(39-27-38(56)18-19-40(39)57)30-64(44)29-36-14-9-8-10-15-36/h8-10,14-15,18-19,26-27,30,32,34,41-43,51,66H,11-13,16-17,20-25,28-29,31H2,1-7H3,(H2,58,71)(H,59,77)(H,60,68)(H,61,72)(H,62,78)(H,63,76)(H,74,75)/t32-,34-,41+,42-,43-,51-/m0/s1.

What are the key properties of (4R)-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]-5-oxo-4-(5-oxohexanoylamino)octanoic acid?

(4R)-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]-5-oxo-4-(5-oxohexanoylamino)octanoic acid has a molecular weight of 1093.24 g/mol, XLogP of 3.32, 33 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-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]-5-oxo-4-(5-oxohexanoylamino)octanoic acid is sourced from PubChem (CID 158757260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).