[(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid

C33H40NO5P — CID 137409338

IUPAC[(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid
SMILESCOC(=O)C(NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)CCc1ccccc1)C1CCCCC1
InChIInChI=1S/C33H40NO5P/c1-39-33(36)31(29-15-9-4-10-16-29)34-32(35)30(24-40(37,38)22-21-25-11-5-2-6-12-25)23-26-17-19-28(20-18-26)27-13-7-3-8-14-27/h2-3,5-8,11-14,17-20,29-31H,4,9-10,15-16,21-24H2,1H3,(H,34,35)(H,37,38)/t30-,31?/m1/s1
InChIKeyGQNARNBQJPABLN-PBBFAOSKSA-N
MW561.66 g/mol
LogP6.26
Rot. Bonds12

About [(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid

[(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid (PubChem CID 137409338) has the molecular formula C33H40NO5P and a molecular weight of 561.66 g/mol. Its IUPAC name is [(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid.

Molecular Properties

Compound Name[(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid
PubChem CID137409338
Molecular FormulaC33H40NO5P
Molecular Weight561.66 g/mol
Exact Mass561.26
IUPAC Name[(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid
SMILESCOC(=O)C(NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)CCc1ccccc1)C1CCCCC1
InChIInChI=1S/C33H40NO5P/c1-39-33(36)31(29-15-9-4-10-16-29)34-32(35)30(24-40(37,38)22-21-25-11-5-2-6-12-25)23-26-17-19-28(20-18-26)27-13-7-3-8-14-27/h2-3,5-8,11-14,17-20,29-31H,4,9-10,15-16,21-24H2,1H3,(H,34,35)(H,37,38)/t30-,31?/m1/s1
InChIKeyGQNARNBQJPABLN-PBBFAOSKSA-N
XLogP6.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 56.26
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

(2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 166751515
(2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid
CID 135369937
4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
CID 129195923
methyl 2-cyclohexyl-2-[[3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]acetate
CID 91596177
benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate
CID 59137199
(2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid
CID 67908234
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate
CID 67140444
methyl 2-(cyclopentylamino)-4-phenylbutanoate
CID 62881627
methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate
CID 56990078
2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 90197101
(2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445902

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid?
The IUPAC name of [(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid (CID 137409338) is [(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid.
What is the SMILES notation for [(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid?
The canonical SMILES for [(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid is COC(=O)C(NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)CCc1ccccc1)C1CCCCC1.
What is the InChIKey of [(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid?
The InChIKey is GQNARNBQJPABLN-PBBFAOSKSA-N. The full InChI is InChI=1S/C33H40NO5P/c1-39-33(36)31(29-15-9-4-10-16-29)34-32(35)30(24-40(37,38)22-21-25-11-5-2-6-12-25)23-26-17-19-28(20-18-26)27-13-7-3-8-14-27/h2-3,5-8,11-14,17-20,29-31H,4,9-10,15-16,21-24H2,1H3,(H,34,35)(H,37,38)/t30-,31?/m1/s1.
What are the key properties of [(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid?
[(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid has a molecular weight of 561.66 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid is sourced from PubChem (CID 137409338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).