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

C34H41BrN3O7PS — CID 169080446

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

methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 169080446) has the molecular formula C34H41BrN3O7PS and a molecular weight of 746.66 g/mol. Its IUPAC name is methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-ethoxy-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-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 169080446
• Molecular Formula: C34H41BrN3O7PS
• Molecular Weight: 746.66 g/mol
• Exact Mass: 745.16
• IUPAC Name: methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• SMILES: CCOC(=O)CNC(=O)C(CSC(=O)CCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(N)C(=O)OC
• InChI: InChI=1S/C34H41BrN3O7PS/c1-3-45-31(40)23-37-33(42)29(38-30(39)20-19-28(36)34(43)44-2)24-47-32(41)21-22-46(35,25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,28-29H,3,19-24,36H2,1-2H3,(H,37,42)(H,38,39)
• InChIKey: JFUNUDBMYKNPDA-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 153.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.66
LogP ≤ 5	2.92
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-ethoxy-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-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 169080446) is methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-ethoxy-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-ethoxy-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-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is CCOC(=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-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is JFUNUDBMYKNPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41BrN3O7PS/c1-3-45-31(40)23-37-33(42)29(38-30(39)20-19-28(36)34(43)44-2)24-47-32(41)21-22-46(35,25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,28-29H,3,19-24,36H2,1-2H3,(H,37,42)(H,38,39).

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

methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 746.66 g/mol, XLogP of 2.92, 17 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-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 169080446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).