N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide

C27H38NO4P — CID 135065871

IUPACN-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)C1CCCCC1
InChIInChI=1S/C27H38NO4P/c1-27(2,3)28-25(29)24(20-19-21-13-7-4-8-14-21)32-33(31,23-17-11-6-12-18-23)26(30)22-15-9-5-10-16-22/h4,6-8,11-14,17-18,22,24,26,30H,5,9-10,15-16,19-20H2,1-3H3,(H,28,29)
InChIKeyFQXHIDHWGNAXDW-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.42
Rot. Bonds9

About N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide

N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide (PubChem CID 135065871) has the molecular formula C27H38NO4P and a molecular weight of 471.58 g/mol. Its IUPAC name is N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
PubChem CID135065871
Molecular FormulaC27H38NO4P
Molecular Weight471.58 g/mol
Exact Mass471.25
IUPAC NameN-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)C1CCCCC1
InChIInChI=1S/C27H38NO4P/c1-27(2,3)28-25(29)24(20-19-21-13-7-4-8-14-21)32-33(31,23-17-11-6-12-18-23)26(30)22-15-9-5-10-16-22/h4,6-8,11-14,17-18,22,24,26,30H,5,9-10,15-16,19-20H2,1-3H3,(H,28,29)
InChIKeyFQXHIDHWGNAXDW-UHFFFAOYSA-N
XLogP5.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-Phenyl-propyl)-phosphonic acid (S)-1-((1S,2S,4R)-4-butylcarbamoyl-1-cyclohexylmethyl-2-hydroxy-pentylcarbamoyl)-pentyl ester ethyl ester
CID 9895340
[(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 9985674
[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 10030516
[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 10031152
(3-Phenyl-propyl)-phosphonic acid (R)-1-((1S,2S,4R)-4-butylcarbamoyl-1-cyclohexylmethyl-2-hydroxy-pentylcarbamoyl)-pentyl ester ethyl ester
CID 10077648
[(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 10099128
[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 10393697
[(2S)-1-[[(2R,3R,5S)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxohexan-2-yl]oxy-(2-phenylethyl)phosphinic acid
CID 44363833
[(2S)-1-[[(2R,3R,5S)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxohexan-2-yl]oxy-(4-phenylbutyl)phosphinic acid
CID 44364010
[(2S)-1-[[(2R,3R,5S)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 44364011
(3-Phenyl-propyl)-phosphonic acid (R)-1-((1S,2R,3S)-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-butyl ester ethyl ester
CID 44364013
[(2S)-1-[[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 44364025

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The IUPAC name of N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide (CID 135065871) is N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide.
What is the SMILES notation for N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The canonical SMILES for N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide is CC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)C1CCCCC1.
What is the InChIKey of N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The InChIKey is FQXHIDHWGNAXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38NO4P/c1-27(2,3)28-25(29)24(20-19-21-13-7-4-8-14-21)32-33(31,23-17-11-6-12-18-23)26(30)22-15-9-5-10-16-22/h4,6-8,11-14,17-18,22,24,26,30H,5,9-10,15-16,19-20H2,1-3H3,(H,28,29).
What are the key properties of N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide has a molecular weight of 471.58 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide is sourced from PubChem (CID 135065871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).