(3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid

C45H61F2N7O9 — CID 138462255

About (3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid

(3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 138462255) has the molecular formula C45H61F2N7O9 and a molecular weight of 882.02 g/mol. Its IUPAC name is (3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 138462255
• Molecular Formula: C45H61F2N7O9
• Molecular Weight: 882.02 g/mol
• Exact Mass: 881.45
• IUPAC Name: (3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CCCC(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C45H61F2N7O9/c1-27(2)12-10-15-38(57)50-28(3)42(61)51-35(23-40(59)60)44(63)52-34(22-37(48)56)43(62)49-18-11-19-54(39(58)26-55)41(45(4,5)6)36-20-30(32-21-31(46)16-17-33(32)47)25-53(36)24-29-13-8-7-9-14-29/h7-9,13-14,16-17,20-21,25,27-28,34-35,41,55H,10-12,15,18-19,22-24,26H2,1-6H3,(H2,48,56)(H,49,62)(H,50,57)(H,51,61)(H,52,63)(H,59,60)/t28-,34-,35+,41-/m0/s1
• InChIKey: GNCHUSAHVMXXOT-IWPIDASUSA-N
• XLogP: 3.55
• TPSA: 242.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.02
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid (CID 138462255) is (3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid is CC(C)CCCC(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of (3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is GNCHUSAHVMXXOT-IWPIDASUSA-N. The full InChI is InChI=1S/C45H61F2N7O9/c1-27(2)12-10-15-38(57)50-28(3)42(61)51-35(23-40(59)60)44(63)52-34(22-37(48)56)43(62)49-18-11-19-54(39(58)26-55)41(45(4,5)6)36-20-30(32-21-31(46)16-17-33(32)47)25-53(36)24-29-13-8-7-9-14-29/h7-9,13-14,16-17,20-21,25,27-28,34-35,41,55H,10-12,15,18-19,22-24,26H2,1-6H3,(H2,48,56)(H,49,62)(H,50,57)(H,51,61)(H,52,63)(H,59,60)/t28-,34-,35+,41-/m0/s1.

What are the key properties of (3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid?

(3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 882.02 g/mol, XLogP of 3.55, 24 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 138462255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).