2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid

C23H33N5O4 — CID 20684687

About 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid

2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid (PubChem CID 20684687) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid
• PubChem CID: 20684687
• Molecular Formula: C23H33N5O4
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.25
• IUPAC Name: 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@]23C[C@H]2CCCN3C(=O)[C@@H](CC(C)C)NCC(=O)O)cc1
• InChI: InChI=1S/C23H33N5O4/c1-14(2)10-18(26-13-19(29)30)21(31)28-9-3-4-17-11-23(17,28)22(32)27-12-15-5-7-16(8-6-15)20(24)25/h5-8,14,17-18,26H,3-4,9-13H2,1-2H3,(H3,24,25)(H,27,32)(H,29,30)/t17-,18-,23+/m1/s1
• InChIKey: XIZNFAMZZSSZKV-PNCHPQGNSA-N
• XLogP: 1.06
• TPSA: 148.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid (CID 20684687) is 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid is [H]/N=C(\N)c1ccc(CNC(=O)[C@]23C[C@H]2CCCN3C(=O)[C@@H](CC(C)C)NCC(=O)O)cc1.

What is the InChIKey of 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid?

The InChIKey is XIZNFAMZZSSZKV-PNCHPQGNSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-14(2)10-18(26-13-19(29)30)21(31)28-9-3-4-17-11-23(17,28)22(32)27-12-15-5-7-16(8-6-15)20(24)25/h5-8,14,17-18,26H,3-4,9-13H2,1-2H3,(H3,24,25)(H,27,32)(H,29,30)/t17-,18-,23+/m1/s1.

What are the key properties of 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid?

2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid has a molecular weight of 443.55 g/mol, XLogP of 1.06, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid is sourced from PubChem (CID 20684687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).