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

C33H39BrN3O7PS — CID 169080489

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

ethyl (2S)-2-amino-5-[[(2R)-3-[2-[bromo(triphenyl)-λ5-phosphanyl]acetyl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 169080489) has the molecular formula C33H39BrN3O7PS and a molecular weight of 732.63 g/mol. Its IUPAC name is ethyl (2S)-2-amino-5-[[(2R)-3-[2-[bromo(triphenyl)-λ5-phosphanyl]acetyl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-amino-5-[[(2R)-3-[2-[bromo(triphenyl)-λ5-phosphanyl]acetyl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 169080489
• Molecular Formula: C33H39BrN3O7PS
• Molecular Weight: 732.63 g/mol
• Exact Mass: 731.14
• IUPAC Name: ethyl (2S)-2-amino-5-[[(2R)-3-[2-[bromo(triphenyl)-λ5-phosphanyl]acetyl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• SMILES: CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSC(=O)CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)OC
• InChI: InChI=1S/C33H39BrN3O7PS/c1-3-44-33(42)27(35)19-20-29(38)37-28(32(41)36-21-30(39)43-2)23-46-31(40)22-45(34,24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,27-28H,3,19-23,35H2,1-2H3,(H,36,41)(H,37,38)/t27-,28-/m0/s1
• InChIKey: PYOMEWFIJUDGSV-NSOVKSMOSA-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 ethyl (2S)-2-amino-5-[[(2R)-3-[2-[bromo(triphenyl)-λ5-phosphanyl]acetyl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of ethyl (2S)-2-amino-5-[[(2R)-3-[2-[bromo(triphenyl)-λ5-phosphanyl]acetyl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 169080489) is ethyl (2S)-2-amino-5-[[(2R)-3-[2-[bromo(triphenyl)-λ5-phosphanyl]acetyl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

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

The canonical SMILES for ethyl (2S)-2-amino-5-[[(2R)-3-[2-[bromo(triphenyl)-λ5-phosphanyl]acetyl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSC(=O)CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)OC.

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

The InChIKey is PYOMEWFIJUDGSV-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H39BrN3O7PS/c1-3-44-33(42)27(35)19-20-29(38)37-28(32(41)36-21-30(39)43-2)23-46-31(40)22-45(34,24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,27-28H,3,19-23,35H2,1-2H3,(H,36,41)(H,37,38)/t27-,28-/m0/s1.

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

ethyl (2S)-2-amino-5-[[(2R)-3-[2-[bromo(triphenyl)-λ5-phosphanyl]acetyl]sulfanyl-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 ethyl (2S)-2-amino-5-[[(2R)-3-[2-[bromo(triphenyl)-λ5-phosphanyl]acetyl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 169080489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).