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

C33H39BrN3O7PS — CID 169080410

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

methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 169080410) has the molecular formula C33H39BrN3O7PS and a molecular weight of 732.63 g/mol. Its IUPAC name is methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 169080410
• Molecular Formula: C33H39BrN3O7PS
• Molecular Weight: 732.63 g/mol
• Exact Mass: 731.14
• IUPAC Name: methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• SMILES: COC(=O)CNC(=O)C(CSC(=O)CCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(N)C(=O)OC
• InChI: InChI=1S/C33H39BrN3O7PS/c1-43-30(39)22-36-32(41)28(37-29(38)19-18-27(35)33(42)44-2)23-46-31(40)20-21-45(34,24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,27-28H,18-23,35H2,1-2H3,(H,36,41)(H,37,38)
• InChIKey: TVZBGEJAMFSYIS-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 153.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.63
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 169080410) is methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

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

The canonical SMILES for methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is COC(=O)CNC(=O)C(CSC(=O)CCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(N)C(=O)OC.

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

The InChIKey is TVZBGEJAMFSYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39BrN3O7PS/c1-43-30(39)22-36-32(41)28(37-29(38)19-18-27(35)33(42)44-2)23-46-31(40)20-21-45(34,24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,27-28H,18-23,35H2,1-2H3,(H,36,41)(H,37,38).

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

methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 732.63 g/mol, XLogP of 2.53, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 169080410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).