2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid

C25H23ClFN5O5 — CID 89184186

About 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid

2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid (PubChem CID 89184186) has the molecular formula C25H23ClFN5O5 and a molecular weight of 527.94 g/mol. Its IUPAC name is 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid
• PubChem CID: 89184186
• Molecular Formula: C25H23ClFN5O5
• Molecular Weight: 527.94 g/mol
• Exact Mass: 527.14
• IUPAC Name: 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid
• SMILES: NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N(F)Cc2cccc(Cl)c2)c2cc(CC(=O)O)ccc21
• InChI: InChI=1S/C25H23ClFN5O5/c26-16-3-1-2-14(6-16)11-31(27)23(35)21-10-15-9-20(15)32(21)25(37)29-18-12-30(24(28)36)19-5-4-13(7-17(18)19)8-22(33)34/h1-7,12,15,20-21H,8-11H2,(H2,28,36)(H,29,37)(H,33,34)/t15-,20-,21+/m1/s1
• InChIKey: QBWCQBORLUCTHT-LPTQZCDUSA-N
• XLogP: 3.76
• TPSA: 137.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.94
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid?

The IUPAC name of 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid (CID 89184186) is 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid.

What is the SMILES notation for 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid?

The canonical SMILES for 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid is NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N(F)Cc2cccc(Cl)c2)c2cc(CC(=O)O)ccc21.

What is the InChIKey of 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid?

The InChIKey is QBWCQBORLUCTHT-LPTQZCDUSA-N. The full InChI is InChI=1S/C25H23ClFN5O5/c26-16-3-1-2-14(6-16)11-31(27)23(35)21-10-15-9-20(15)32(21)25(37)29-18-12-30(24(28)36)19-5-4-13(7-17(18)19)8-22(33)34/h1-7,12,15,20-21H,8-11H2,(H2,28,36)(H,29,37)(H,33,34)/t15-,20-,21+/m1/s1.

What are the key properties of 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid?

2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid has a molecular weight of 527.94 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid is sourced from PubChem (CID 89184186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).