ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

C36H45BrN3O7PS — CID 169080454

About ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 169080454) has the molecular formula C36H45BrN3O7PS and a molecular weight of 774.71 g/mol. Its IUPAC name is ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 169080454
• Molecular Formula: C36H45BrN3O7PS
• Molecular Weight: 774.71 g/mol
• Exact Mass: 773.19
• IUPAC Name: ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• SMILES: CCOC(=O)CNC(=O)[C@H](CSC(=O)CCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](N)C(=O)OCC
• InChI: InChI=1S/C36H45BrN3O7PS/c1-3-46-33(42)25-39-35(44)31(40-32(41)23-22-30(38)36(45)47-4-2)26-49-34(43)21-14-24-48(37,27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h5-13,15-20,30-31H,3-4,14,21-26,38H2,1-2H3,(H,39,44)(H,40,41)/t30-,31-/m0/s1
• InChIKey: UFKXDHOHNJPZEP-CONSDPRKSA-N
• XLogP: 3.70
• TPSA: 153.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.71
LogP ≤ 5	3.70
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 ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 169080454) is ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is CCOC(=O)CNC(=O)[C@H](CSC(=O)CCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](N)C(=O)OCC.

What is the InChIKey of ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is UFKXDHOHNJPZEP-CONSDPRKSA-N. The full InChI is InChI=1S/C36H45BrN3O7PS/c1-3-46-33(42)25-39-35(44)31(40-32(41)23-22-30(38)36(45)47-4-2)26-49-34(43)21-14-24-48(37,27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h5-13,15-20,30-31H,3-4,14,21-26,38H2,1-2H3,(H,39,44)(H,40,41)/t30-,31-/m0/s1.

What are the key properties of ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 774.71 g/mol, XLogP of 3.70, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 169080454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).