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

C23H25N3O5 — CID 56982929

IUPAC(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H25N3O5/c1-14(27)26-20-18(24)13-19(23(29)30)31-21(20)22(28)25-12-11-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,13,18,20-21H,11-12,24H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t18-,20+,21+/m0/s1
InChIKeyRTMYTEQIVKUMPO-CEWLAPEOSA-N
MW423.47 g/mol
LogP1.21
Rot. Bonds7

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

(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 56982929) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID56982929
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H25N3O5/c1-14(27)26-20-18(24)13-19(23(29)30)31-21(20)22(28)25-12-11-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,13,18,20-21H,11-12,24H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t18-,20+,21+/m0/s1
InChIKeyRTMYTEQIVKUMPO-CEWLAPEOSA-N
XLogP1.21
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
CID 70200322
(2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 70198532
(3R)-3-acetamido-4-amino-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71083230
(2R,3R,4S)-3-acetamido-4-amino-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 70198862
1-amino-3-[2-(4-phenylphenyl)ethyl]urea
CID 115192894
(2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate
CID 173278122
3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961336
N-[2-(4-phenylphenyl)ethyl]piperidine-4-carboxamide
CID 10968855
(2R)-2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-phenylphenyl)ethyl]oxirane-2,3-dicarboxamide
CID 163694299
N-[2-(4-methylphenyl)ethyl]acetamide;hydrochloride
CID 67025739
(4-phenylphenyl)methyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 162509952
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 56982929) is (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-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)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)NCCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is RTMYTEQIVKUMPO-CEWLAPEOSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-14(27)26-20-18(24)13-19(23(29)30)31-21(20)22(28)25-12-11-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,13,18,20-21H,11-12,24H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t18-,20+,21+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 1.21, 7 rotatable bonds, 4 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)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 56982929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).