[(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)phosphinic acid

C31H31BrClN4O6P — CID 70698422

About [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)phosphinic acid

[(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)phosphinic acid (PubChem CID 70698422) has the molecular formula C31H31BrClN4O6P and a molecular weight of 701.94 g/mol. Its IUPAC name is [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)phosphinic acid.

Molecular Properties

• Compound Name: [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)phosphinic acid
• PubChem CID: 70698422
• Molecular Formula: C31H31BrClN4O6P
• Molecular Weight: 701.94 g/mol
• Exact Mass: 700.09
• IUPAC Name: [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)phosphinic acid
• SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1)C(N)=O
• InChI: InChI=1S/C31H31BrClN4O6P/c1-18(29(34)38)35-30(39)19(2)36-31(40)23(17-44(41,42)27-12-10-24(32)11-13-27)15-26-16-28(37-43-26)21-8-6-20(7-9-21)22-4-3-5-25(33)14-22/h3-14,16,18-19,23H,15,17H2,1-2H3,(H2,34,38)(H,35,39)(H,36,40)(H,41,42)/t18-,19-,23+/m0/s1
• InChIKey: LIUMDGLYGBIKBM-SFYKDHMMSA-N
• XLogP: 4.67
• TPSA: 164.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.94
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)phosphinic acid?

The IUPAC name of [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)phosphinic acid (CID 70698422) is [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)phosphinic acid.

What is the SMILES notation for [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)phosphinic acid?

The canonical SMILES for [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)phosphinic acid is C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1)C(N)=O.

What is the InChIKey of [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)phosphinic acid?

The InChIKey is LIUMDGLYGBIKBM-SFYKDHMMSA-N. The full InChI is InChI=1S/C31H31BrClN4O6P/c1-18(29(34)38)35-30(39)19(2)36-31(40)23(17-44(41,42)27-12-10-24(32)11-13-27)15-26-16-28(37-43-26)21-8-6-20(7-9-21)22-4-3-5-25(33)14-22/h3-14,16,18-19,23H,15,17H2,1-2H3,(H2,34,38)(H,35,39)(H,36,40)(H,41,42)/t18-,19-,23+/m0/s1.

What are the key properties of [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)phosphinic acid?

[(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)phosphinic acid has a molecular weight of 701.94 g/mol, XLogP of 4.67, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)phosphinic acid is sourced from PubChem (CID 70698422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).