methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

C33H41BrN3O6PS2 — CID 169080527

About methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 169080527) has the molecular formula C33H41BrN3O6PS2 and a molecular weight of 750.72 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 169080527
• Molecular Formula: C33H41BrN3O6PS2
• Molecular Weight: 750.72 g/mol
• Exact Mass: 749.14
• IUPAC Name: methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• SMILES: COC(=O)CNC(=O)[C@H](CSSCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](N)C(=O)OC
• InChI: InChI=1S/C33H41BrN3O6PS2/c1-42-31(39)23-36-32(40)29(37-30(38)20-19-28(35)33(41)43-2)24-46-45-22-12-21-44(34,25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,28-29H,12,19-24,35H2,1-2H3,(H,36,40)(H,37,38)/t28-,29-/m0/s1
• InChIKey: ACPRRGQQSFHJBS-VMPREFPWSA-N
• XLogP: 3.65
• TPSA: 136.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.72
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 169080527) is methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is COC(=O)CNC(=O)[C@H](CSSCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](N)C(=O)OC.

What is the InChIKey of methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is ACPRRGQQSFHJBS-VMPREFPWSA-N. The full InChI is InChI=1S/C33H41BrN3O6PS2/c1-42-31(39)23-36-32(40)29(37-30(38)20-19-28(35)33(41)43-2)24-46-45-22-12-21-44(34,25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,28-29H,12,19-24,35H2,1-2H3,(H,36,40)(H,37,38)/t28-,29-/m0/s1.

What are the key properties of methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 750.72 g/mol, XLogP of 3.65, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 169080527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).