methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate

C27H40FN4O9PS — CID 89461077

About methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 89461077) has the molecular formula C27H40FN4O9PS and a molecular weight of 646.68 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 89461077
• Molecular Formula: C27H40FN4O9PS
• Molecular Weight: 646.68 g/mol
• Exact Mass: 646.22
• IUPAC Name: methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](Cc1ccccc1F)C(=O)NCCCCC(COP(=O)(O)O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C27H40FN4O9PS/c1-19(2)17-32(43(38,39)23-13-11-21(29)12-14-23)22(18-41-42(35,36)37)9-6-7-15-30-26(33)25(31-27(34)40-3)16-20-8-4-5-10-24(20)28/h4-5,8,10-14,19,22,25H,6-7,9,15-18,29H2,1-3H3,(H,30,33)(H,31,34)(H2,35,36,37)/t22?,25-/m0/s1
• InChIKey: YBOZVKXWINZRED-TUXUZCGSSA-N
• XLogP: 2.79
• TPSA: 197.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.68
LogP ≤ 5	2.79
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 methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate (CID 89461077) is methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](Cc1ccccc1F)C(=O)NCCCCC(COP(=O)(O)O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is YBOZVKXWINZRED-TUXUZCGSSA-N. The full InChI is InChI=1S/C27H40FN4O9PS/c1-19(2)17-32(43(38,39)23-13-11-21(29)12-14-23)22(18-41-42(35,36)37)9-6-7-15-30-26(33)25(31-27(34)40-3)16-20-8-4-5-10-24(20)28/h4-5,8,10-14,19,22,25H,6-7,9,15-18,29H2,1-3H3,(H,30,33)(H,31,34)(H2,35,36,37)/t22?,25-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 646.68 g/mol, XLogP of 2.79, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 89461077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).