(2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C26H31NO7 — CID 155514496

IUPAC(2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cc2ccc(-c3ccccc3)cc2)OC(C(=O)O)=C[C@@H]1O
InChIInChI=1S/C26H31NO7/c1-2-3-9-22(30)27-23-19(28)15-21(26(32)33)34-25(23)24(31)20(29)14-16-10-12-18(13-11-16)17-7-5-4-6-8-17/h4-8,10-13,15,19-20,23-25,28-29,31H,2-3,9,14H2,1H3,(H,27,30)(H,32,33)/t19-,20+,23+,24+,25+/m0/s1
InChIKeyZOXNYSXLQIMQCW-CSTDLZQWSA-N
MW469.53 g/mol
LogP2.02
Rot. Bonds10

About (2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 155514496) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is (2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID155514496
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name(2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cc2ccc(-c3ccccc3)cc2)OC(C(=O)O)=C[C@@H]1O
InChIInChI=1S/C26H31NO7/c1-2-3-9-22(30)27-23-19(28)15-21(26(32)33)34-25(23)24(31)20(29)14-16-10-12-18(13-11-16)17-7-5-4-6-8-17/h4-8,10-13,15,19-20,23-25,28-29,31H,2-3,9,14H2,1H3,(H,27,30)(H,32,33)/t19-,20+,23+,24+,25+/m0/s1
InChIKeyZOXNYSXLQIMQCW-CSTDLZQWSA-N
XLogP2.02
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Related Compounds

(3R)-3-(heptanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 158667811
5-[[2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-pentylpentanamide
CID 171640025
(2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 102417329
(2R,3R,4S)-3-acetamido-4-(butylcarbamothioylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 66574218
4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 172875223
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(3-hydroxypropyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 52947230
N-(3-hydroxy-4-phenylbutan-2-yl)-2-(4-phenylphenyl)acetamide
CID 75386489
2-chloro-1-(4-phenylphenyl)decan-3-one
CID 173369768
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 143986713
(2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71723926
(2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10159764
(2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 154815690

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 155514496) is (2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cc2ccc(-c3ccccc3)cc2)OC(C(=O)O)=C[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is ZOXNYSXLQIMQCW-CSTDLZQWSA-N. The full InChI is InChI=1S/C26H31NO7/c1-2-3-9-22(30)27-23-19(28)15-21(26(32)33)34-25(23)24(31)20(29)14-16-10-12-18(13-11-16)17-7-5-4-6-8-17/h4-8,10-13,15,19-20,23-25,28-29,31H,2-3,9,14H2,1H3,(H,27,30)(H,32,33)/t19-,20+,23+,24+,25+/m0/s1.
What are the key properties of (2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 469.53 g/mol, XLogP of 2.02, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[(1R,2R)-1,2-dihydroxy-3-(4-phenylphenyl)propyl]-4-hydroxy-3-(pentanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 155514496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).