(2S)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-oxooctanoic acid

C54H72F2N8O11 — CID 158168910

About (2S)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-oxooctanoic acid

(2S)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-oxooctanoic acid (PubChem CID 158168910) has the molecular formula C54H72F2N8O11 and a molecular weight of 1047.21 g/mol. Its IUPAC name is (2S)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2S)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-oxooctanoic acid
• PubChem CID: 158168910
• Molecular Formula: C54H72F2N8O11
• Molecular Weight: 1047.21 g/mol
• Exact Mass: 1046.53
• IUPAC Name: (2S)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-oxooctanoic acid
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)N[C@@H](CCC(=O)CCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C54H72F2N8O11/c1-33(2)48(61-44(68)17-11-8-12-26-63-45(69)22-23-46(63)70)43(67)28-34(3)51(72)60-41(53(74)75)21-19-37(66)16-13-25-58-52(73)40(57)24-27-64(47(71)32-65)49(54(4,5)6)50-59-42(38-29-36(55)18-20-39(38)56)31-62(50)30-35-14-9-7-10-15-35/h7,9-10,14-15,18,20,22-23,29,31,33-34,40-41,48-49,65H,8,11-13,16-17,19,21,24-28,30,32,57H2,1-6H3,(H,58,73)(H,60,72)(H,61,68)(H,74,75)/t34-,40+,41+,48+,49+/m1/s1
• InChIKey: FXEYATAXWQBJEK-MQBOBRDXSA-N
• XLogP: 4.54
• TPSA: 280.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.21
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-oxooctanoic acid?

The IUPAC name of (2S)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-oxooctanoic acid (CID 158168910) is (2S)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-oxooctanoic acid.

What is the SMILES notation for (2S)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-oxooctanoic acid?

The canonical SMILES for (2S)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-oxooctanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)N[C@@H](CCC(=O)CCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-oxooctanoic acid?

The InChIKey is FXEYATAXWQBJEK-MQBOBRDXSA-N. The full InChI is InChI=1S/C54H72F2N8O11/c1-33(2)48(61-44(68)17-11-8-12-26-63-45(69)22-23-46(63)70)43(67)28-34(3)51(72)60-41(53(74)75)21-19-37(66)16-13-25-58-52(73)40(57)24-27-64(47(71)32-65)49(54(4,5)6)50-59-42(38-29-36(55)18-20-39(38)56)31-62(50)30-35-14-9-7-10-15-35/h7,9-10,14-15,18,20,22-23,29,31,33-34,40-41,48-49,65H,8,11-13,16-17,19,21,24-28,30,32,57H2,1-6H3,(H,58,73)(H,60,72)(H,61,68)(H,74,75)/t34-,40+,41+,48+,49+/m1/s1.

What are the key properties of (2S)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-oxooctanoic acid?

(2S)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-oxooctanoic acid has a molecular weight of 1047.21 g/mol, XLogP of 4.54, 31 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-oxooctanoic acid is sourced from PubChem (CID 158168910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).