benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate

C29H41FN3O8P — CID 122695617

About benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate

benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 122695617) has the molecular formula C29H41FN3O8P and a molecular weight of 609.63 g/mol. Its IUPAC name is benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 122695617
• Molecular Formula: C29H41FN3O8P
• Molecular Weight: 609.63 g/mol
• Exact Mass: 609.26
• IUPAC Name: benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
• SMILES: CCOP(=O)(CC(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1F)OCC
• InChI: InChI=1S/C29H41FN3O8P/c1-3-40-42(38,41-4-2)21-27(35)31-17-11-10-16-26(33-29(37)39-20-22-12-6-5-7-13-22)28(36)32-24(19-34)18-23-14-8-9-15-25(23)30/h5-9,12-15,24,26,34H,3-4,10-11,16-21H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)/t24-,26?/m0/s1
• InChIKey: GAAVLQBWMCIXRT-QSAPEBAKSA-N
• XLogP: 3.69
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
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-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate (CID 122695617) is benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate is CCOP(=O)(CC(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1F)OCC.

What is the InChIKey of benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The InChIKey is GAAVLQBWMCIXRT-QSAPEBAKSA-N. The full InChI is InChI=1S/C29H41FN3O8P/c1-3-40-42(38,41-4-2)21-27(35)31-17-11-10-16-26(33-29(37)39-20-22-12-6-5-7-13-22)28(36)32-24(19-34)18-23-14-8-9-15-25(23)30/h5-9,12-15,24,26,34H,3-4,10-11,16-21H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)/t24-,26?/m0/s1.

What are the key properties of benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 609.63 g/mol, XLogP of 3.69, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 122695617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).