(2R)-2-amino-3-[1-[6-[[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propoxy]carbonylamino]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C45H59F3N8O8S — CID 90458003

About (2R)-2-amino-3-[1-[6-[[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propoxy]carbonylamino]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[1-[6-[[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propoxy]carbonylamino]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 90458003) has the molecular formula C45H59F3N8O8S and a molecular weight of 929.08 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-[6-[[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propoxy]carbonylamino]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[1-[6-[[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propoxy]carbonylamino]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
• PubChem CID: 90458003
• Molecular Formula: C45H59F3N8O8S
• Molecular Weight: 929.08 g/mol
• Exact Mass: 928.41
• IUPAC Name: (2R)-2-amino-3-[1-[6-[[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propoxy]carbonylamino]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
• SMILES: C[C@@H](COC(=O)NCCCCCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)NC(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C45H59F3N8O8S/c1-28(26-64-45(62)51-15-7-2-3-8-16-55-39(57)20-38(42(55)58)65-27-36(49)43(59)60)52-44(61)56(24-31-21-50-22-35(31)48)40(30-13-17-63-18-14-30)41-53-37(33-19-32(46)11-12-34(33)47)25-54(41)23-29-9-5-4-6-10-29/h4-6,9-12,19,25,28,30-31,35-36,38,40,50H,2-3,7-8,13-18,20-24,26-27,49H2,1H3,(H,51,62)(H,52,61)(H,59,60)/t28-,31-,35-,36-,38?,40+/m0/s1
• InChIKey: BGNDSZRVTAPFQJ-LTLNPNMZSA-N
• XLogP: 4.86
• TPSA: 210.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.08
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 (2R)-2-amino-3-[1-[6-[[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propoxy]carbonylamino]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-amino-3-[1-[6-[[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propoxy]carbonylamino]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 90458003) is (2R)-2-amino-3-[1-[6-[[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propoxy]carbonylamino]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[1-[6-[[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propoxy]carbonylamino]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[1-[6-[[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propoxy]carbonylamino]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is C[C@@H](COC(=O)NCCCCCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)NC(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.

What is the InChIKey of (2R)-2-amino-3-[1-[6-[[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propoxy]carbonylamino]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The InChIKey is BGNDSZRVTAPFQJ-LTLNPNMZSA-N. The full InChI is InChI=1S/C45H59F3N8O8S/c1-28(26-64-45(62)51-15-7-2-3-8-16-55-39(57)20-38(42(55)58)65-27-36(49)43(59)60)52-44(61)56(24-31-21-50-22-35(31)48)40(30-13-17-63-18-14-30)41-53-37(33-19-32(46)11-12-34(33)47)25-54(41)23-29-9-5-4-6-10-29/h4-6,9-12,19,25,28,30-31,35-36,38,40,50H,2-3,7-8,13-18,20-24,26-27,49H2,1H3,(H,51,62)(H,52,61)(H,59,60)/t28-,31-,35-,36-,38?,40+/m0/s1.

What are the key properties of (2R)-2-amino-3-[1-[6-[[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propoxy]carbonylamino]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

(2R)-2-amino-3-[1-[6-[[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propoxy]carbonylamino]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 929.08 g/mol, XLogP of 4.86, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[1-[6-[[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propoxy]carbonylamino]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 90458003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).