[(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate

C23H25N3O6 — CID 70200322

IUPAC[(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCC(=O)N[C@@H]1[C@@H](N)C=C(OC(=O)O)O[C@H]1C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H25N3O6/c1-14(27)26-20-18(24)13-19(32-23(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
InChIKeyMUOGTTVVZXBVLG-CEWLAPEOSA-N
MW439.47 g/mol
LogP1.78
Rot. Bonds7

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

[(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (PubChem CID 70200322) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is [(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
PubChem CID70200322
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name[(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCC(=O)N[C@@H]1[C@@H](N)C=C(OC(=O)O)O[C@H]1C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H25N3O6/c1-14(27)26-20-18(24)13-19(32-23(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
InChIKeyMUOGTTVVZXBVLG-CEWLAPEOSA-N
XLogP1.78
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 56982929
(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505946
3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961336
1-amino-3-[2-(4-phenylphenyl)ethyl]urea
CID 115192894
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
(4-phenylphenyl)methyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 162509952
N-[2-(4-methylphenyl)ethyl]acetamide;hydrochloride
CID 67025739
(4-methylphenyl) N-(2-phenylethyl)carbamate
CID 10801006
4-methyl-3-N-[2-(4-phenylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 166367703
3-amino-3-[2-(4-phenylphenyl)ethylamino]propanoic acid
CID 174234287
1-[4-(4-acetylphenyl)phenyl]ethanone;4-(4-acetylphenyl)-N-(2-phenylethyl)benzamide
CID 91489702

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-yl] hydrogen carbonate?
The IUPAC name of [(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (CID 70200322) is [(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.
What is the SMILES notation for [(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The canonical SMILES for [(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is CC(=O)N[C@@H]1[C@@H](N)C=C(OC(=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-yl] hydrogen carbonate?
The InChIKey is MUOGTTVVZXBVLG-CEWLAPEOSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-14(27)26-20-18(24)13-19(32-23(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-yl] hydrogen carbonate?
[(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate has a molecular weight of 439.47 g/mol, XLogP of 1.78, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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-yl] hydrogen carbonate is sourced from PubChem (CID 70200322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).