benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate

C30H42FN2O8P — CID 147777379

About benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate

benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate (PubChem CID 147777379) has the molecular formula C30H42FN2O8P and a molecular weight of 608.64 g/mol. Its IUPAC name is benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate
• PubChem CID: 147777379
• Molecular Formula: C30H42FN2O8P
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.27
• IUPAC Name: benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate
• SMILES: CCOP(=O)(CC(=O)CCCCCC(NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1F)OCC
• InChI: InChI=1S/C30H42FN2O8P/c1-3-40-42(38,41-4-2)22-26(35)16-9-6-10-18-28(33-30(37)39-21-23-13-7-5-8-14-23)29(36)32-25(20-34)19-24-15-11-12-17-27(24)31/h5,7-8,11-15,17,25,28,34H,3-4,6,9-10,16,18-22H2,1-2H3,(H,32,36)(H,33,37)/t25-,28?/m0/s1
• InChIKey: HHCPZBPHPYIHGY-ALLRNTDFSA-N
• XLogP: 4.93
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate?

The IUPAC name of benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate (CID 147777379) is benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate?

The canonical SMILES for benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate is CCOP(=O)(CC(=O)CCCCCC(NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1F)OCC.

What is the InChIKey of benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate?

The InChIKey is HHCPZBPHPYIHGY-ALLRNTDFSA-N. The full InChI is InChI=1S/C30H42FN2O8P/c1-3-40-42(38,41-4-2)22-26(35)16-9-6-10-18-28(33-30(37)39-21-23-13-7-5-8-14-23)29(36)32-25(20-34)19-24-15-11-12-17-27(24)31/h5,7-8,11-15,17,25,28,34H,3-4,6,9-10,16,18-22H2,1-2H3,(H,32,36)(H,33,37)/t25-,28?/m0/s1.

What are the key properties of benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate?

benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate has a molecular weight of 608.64 g/mol, XLogP of 4.93, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate is sourced from PubChem (CID 147777379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).