2-[[2-amino-3-[[2-[5-[bromo(triphenyl)-λ5-phosphanyl]pentylamino]-2-oxoethyl]disulfanyl]propanoyl]amino]acetic acid

C30H37BrN3O4PS2 — CID 169080431

About 2-[[2-amino-3-[[2-[5-[bromo(triphenyl)-λ5-phosphanyl]pentylamino]-2-oxoethyl]disulfanyl]propanoyl]amino]acetic acid

2-[[2-amino-3-[[2-[5-[bromo(triphenyl)-λ5-phosphanyl]pentylamino]-2-oxoethyl]disulfanyl]propanoyl]amino]acetic acid (PubChem CID 169080431) has the molecular formula C30H37BrN3O4PS2 and a molecular weight of 678.65 g/mol. Its IUPAC name is 2-[[2-amino-3-[[2-[5-[bromo(triphenyl)-λ5-phosphanyl]pentylamino]-2-oxoethyl]disulfanyl]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-amino-3-[[2-[5-[bromo(triphenyl)-λ5-phosphanyl]pentylamino]-2-oxoethyl]disulfanyl]propanoyl]amino]acetic acid
• PubChem CID: 169080431
• Molecular Formula: C30H37BrN3O4PS2
• Molecular Weight: 678.65 g/mol
• Exact Mass: 677.11
• IUPAC Name: 2-[[2-amino-3-[[2-[5-[bromo(triphenyl)-λ5-phosphanyl]pentylamino]-2-oxoethyl]disulfanyl]propanoyl]amino]acetic acid
• SMILES: NC(CSSCC(=O)NCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C30H37BrN3O4PS2/c31-39(24-13-5-1-6-14-24,25-15-7-2-8-16-25,26-17-9-3-10-18-26)20-12-4-11-19-33-28(35)23-41-40-22-27(32)30(38)34-21-29(36)37/h1-3,5-10,13-18,27H,4,11-12,19-23,32H2,(H,33,35)(H,34,38)(H,36,37)
• InChIKey: ZOAIESVGQWNDSY-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 121.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.65
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-[[2-[5-[bromo(triphenyl)-λ5-phosphanyl]pentylamino]-2-oxoethyl]disulfanyl]propanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-amino-3-[[2-[5-[bromo(triphenyl)-λ5-phosphanyl]pentylamino]-2-oxoethyl]disulfanyl]propanoyl]amino]acetic acid (CID 169080431) is 2-[[2-amino-3-[[2-[5-[bromo(triphenyl)-λ5-phosphanyl]pentylamino]-2-oxoethyl]disulfanyl]propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-amino-3-[[2-[5-[bromo(triphenyl)-λ5-phosphanyl]pentylamino]-2-oxoethyl]disulfanyl]propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-amino-3-[[2-[5-[bromo(triphenyl)-λ5-phosphanyl]pentylamino]-2-oxoethyl]disulfanyl]propanoyl]amino]acetic acid is NC(CSSCC(=O)NCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-amino-3-[[2-[5-[bromo(triphenyl)-λ5-phosphanyl]pentylamino]-2-oxoethyl]disulfanyl]propanoyl]amino]acetic acid?

The InChIKey is ZOAIESVGQWNDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrN3O4PS2/c31-39(24-13-5-1-6-14-24,25-15-7-2-8-16-25,26-17-9-3-10-18-26)20-12-4-11-19-33-28(35)23-41-40-22-27(32)30(38)34-21-29(36)37/h1-3,5-10,13-18,27H,4,11-12,19-23,32H2,(H,33,35)(H,34,38)(H,36,37).

What are the key properties of 2-[[2-amino-3-[[2-[5-[bromo(triphenyl)-λ5-phosphanyl]pentylamino]-2-oxoethyl]disulfanyl]propanoyl]amino]acetic acid?

2-[[2-amino-3-[[2-[5-[bromo(triphenyl)-λ5-phosphanyl]pentylamino]-2-oxoethyl]disulfanyl]propanoyl]amino]acetic acid has a molecular weight of 678.65 g/mol, XLogP of 4.02, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-3-[[2-[5-[bromo(triphenyl)-λ5-phosphanyl]pentylamino]-2-oxoethyl]disulfanyl]propanoyl]amino]acetic acid is sourced from PubChem (CID 169080431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).