[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate

C23H38N3O8P — CID 137379100

IUPAC[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate
SMILESCCOP(=O)(CC(=O)NCCCCC(OC(N)=O)C(=O)NC(CO)Cc1cccc(C)c1)OCC
InChIInChI=1S/C23H38N3O8P/c1-4-32-35(31,33-5-2)16-21(28)25-12-7-6-11-20(34-23(24)30)22(29)26-19(15-27)14-18-10-8-9-17(3)13-18/h8-10,13,19-20,27H,4-7,11-12,14-16H2,1-3H3,(H2,24,30)(H,25,28)(H,26,29)
InChIKeyOGDTZCZXMCRCSA-UHFFFAOYSA-N
MW515.54 g/mol
LogP2.03
Rot. Bonds17

About [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate

[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate (PubChem CID 137379100) has the molecular formula C23H38N3O8P and a molecular weight of 515.54 g/mol. Its IUPAC name is [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate.

Molecular Properties

Compound Name[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate
PubChem CID137379100
Molecular FormulaC23H38N3O8P
Molecular Weight515.54 g/mol
Exact Mass515.24
IUPAC Name[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate
SMILESCCOP(=O)(CC(=O)NCCCCC(OC(N)=O)C(=O)NC(CO)Cc1cccc(C)c1)OCC
InChIInChI=1S/C23H38N3O8P/c1-4-32-35(31,33-5-2)16-21(28)25-12-7-6-11-20(34-23(24)30)22(29)26-19(15-27)14-18-10-8-9-17(3)13-18/h8-10,13,19-20,27H,4-7,11-12,14-16H2,1-3H3,(H2,24,30)(H,25,28)(H,26,29)
InChIKeyOGDTZCZXMCRCSA-UHFFFAOYSA-N
XLogP2.03
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid
CID 137379151
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
CID 137379127
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
CID 137379087
benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 122695617
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
CID 137379145
N-(5-hydroxy-4-methylpentyl)-2-(3-methylphenyl)acetamide
CID 113340866
N-(1-hydroxy-4-methoxybutan-2-yl)-2-(3-methylphenyl)acetamide
CID 114211535
2-(3-methylphenyl)-N-(3-sulfamoylpropyl)acetamide
CID 62388737
ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate
CID 60700311
N-(6-bromohexyl)-2-(3-methylphenyl)acetamide
CID 107847492
(2S)-2-amino-N-(diethoxyphosphorylmethyl)-3-phenylpropanamide
CID 149250728
2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-4-methoxybutanamide
CID 63261191

Frequently Asked Questions

What is the IUPAC name of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate?
The IUPAC name of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate (CID 137379100) is [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate.
What is the SMILES notation for [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate?
The canonical SMILES for [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate is CCOP(=O)(CC(=O)NCCCCC(OC(N)=O)C(=O)NC(CO)Cc1cccc(C)c1)OCC.
What is the InChIKey of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate?
The InChIKey is OGDTZCZXMCRCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N3O8P/c1-4-32-35(31,33-5-2)16-21(28)25-12-7-6-11-20(34-23(24)30)22(29)26-19(15-27)14-18-10-8-9-17(3)13-18/h8-10,13,19-20,27H,4-7,11-12,14-16H2,1-3H3,(H2,24,30)(H,25,28)(H,26,29).
What are the key properties of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate?
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate has a molecular weight of 515.54 g/mol, XLogP of 2.03, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate is sourced from PubChem (CID 137379100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).