ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C34H47N4O9PS — CID 69255103

About ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 69255103) has the molecular formula C34H47N4O9PS and a molecular weight of 718.81 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 69255103
• Molecular Formula: C34H47N4O9PS
• Molecular Weight: 718.81 g/mol
• Exact Mass: 718.28
• IUPAC Name: ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: CCOC(=O)N[C@H](C(=O)NCCCCC(COP(=O)(O)O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H47N4O9PS/c1-4-46-34(40)37-32(31(26-13-7-5-8-14-26)27-15-9-6-10-16-27)33(39)36-22-12-11-17-29(24-47-48(41,42)43)38(23-25(2)3)49(44,45)30-20-18-28(35)19-21-30/h5-10,13-16,18-21,25,29,31-32H,4,11-12,17,22-24,35H2,1-3H3,(H,36,39)(H,37,40)(H2,41,42,43)/t29?,32-/m0/s1
• InChIKey: DKCJNVFZRRMECQ-VQSVVBPOSA-N
• XLogP: 4.63
• TPSA: 197.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.81
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 69255103) is ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is CCOC(=O)N[C@H](C(=O)NCCCCC(COP(=O)(O)O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is DKCJNVFZRRMECQ-VQSVVBPOSA-N. The full InChI is InChI=1S/C34H47N4O9PS/c1-4-46-34(40)37-32(31(26-13-7-5-8-14-26)27-15-9-6-10-16-27)33(39)36-22-12-11-17-29(24-47-48(41,42)43)38(23-25(2)3)49(44,45)30-20-18-28(35)19-21-30/h5-10,13-16,18-21,25,29,31-32H,4,11-12,17,22-24,35H2,1-3H3,(H,36,39)(H,37,40)(H2,41,42,43)/t29?,32-/m0/s1.

What are the key properties of ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 718.81 g/mol, XLogP of 4.63, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 69255103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).