(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C26H31N3O5 — CID 505946

IUPAC(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C26H31N3O5/c1-3-14-29(15-13-18-9-11-20(12-10-18)19-7-5-4-6-8-19)25(31)24-23(28-17(2)30)21(27)16-22(34-24)26(32)33/h4-12,16,21,23-24H,3,13-15,27H2,1-2H3,(H,28,30)(H,32,33)/t21-,23+,24+/m0/s1
InChIKeyZTGHZZFXEASVBV-QPTUXGOLSA-N
MW465.55 g/mol
LogP2.33
Rot. Bonds9

About (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 505946) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID505946
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C26H31N3O5/c1-3-14-29(15-13-18-9-11-20(12-10-18)19-7-5-4-6-8-19)25(31)24-23(28-17(2)30)21(27)16-22(34-24)26(32)33/h4-12,16,21,23-24H,3,13-15,27H2,1-2H3,(H,28,30)(H,32,33)/t21-,23+,24+/m0/s1
InChIKeyZTGHZZFXEASVBV-QPTUXGOLSA-N
XLogP2.33
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 56982929
methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 57276034
methyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
CID 57178999
[(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
CID 70200322
(2R)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 70197045
(2R,3R,4S)-3-acetamido-4-amino-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 70198862
N-(2-phenylethyl)-N-propyl-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 154913873
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561
2-[acetyl(2-phenylethyl)amino]-N,N-dipropylacetamide
CID 113164026
(3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid
CID 506125
(3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5275966
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 505946) is (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is ZTGHZZFXEASVBV-QPTUXGOLSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-3-14-29(15-13-18-9-11-20(12-10-18)19-7-5-4-6-8-19)25(31)24-23(28-17(2)30)21(27)16-22(34-24)26(32)33/h4-12,16,21,23-24H,3,13-15,27H2,1-2H3,(H,28,30)(H,32,33)/t21-,23+,24+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 505946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).