(4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride

C28H31ClN2O4 — CID 67914935

IUPAC(4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride
SMILESCl.O=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H](Cc1ccccc1)[C@@H](O)CNCc1ccccc1
InChIInChI=1S/C28H30N2O4.ClH/c31-26(19-29-18-23-14-8-3-9-15-23)25(17-22-12-6-2-7-13-22)27(32)30-24(20-34-28(30)33)16-21-10-4-1-5-11-21;/h1-15,24-26,29,31H,16-20H2;1H/t24-,25+,26+;/m1./s1
InChIKeyRHGJAFYWOOTJBT-XYSGMXMOSA-N
MW495.02 g/mol
LogP4.01
Rot. Bonds10

About (4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride

(4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride (PubChem CID 67914935) has the molecular formula C28H31ClN2O4 and a molecular weight of 495.02 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride
PubChem CID67914935
Molecular FormulaC28H31ClN2O4
Molecular Weight495.02 g/mol
Exact Mass494.20
IUPAC Name(4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride
SMILESCl.O=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H](Cc1ccccc1)[C@@H](O)CNCc1ccccc1
InChIInChI=1S/C28H30N2O4.ClH/c31-26(19-29-18-23-14-8-3-9-15-23)25(17-22-12-6-2-7-13-22)27(32)30-24(20-34-28(30)33)16-21-10-4-1-5-11-21;/h1-15,24-26,29,31H,16-20H2;1H/t24-,25+,26+;/m1./s1
InChIKeyRHGJAFYWOOTJBT-XYSGMXMOSA-N
XLogP4.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-benzyl-3-[(2S,3S)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one
CID 67877117
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
(2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid
CID 175148741
(4R,5S)-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 15714296
tert-butyl N-benzyl-N-[(2R,3S)-3-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-hydroxy-4-oxobutyl]carbamate
CID 22842640
(2S,3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethyl-3-hydroxyhexane-1,5-dione
CID 156527029
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
3-benzyl-4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-oxobutanoic acid
CID 22397352
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride
CID 173180549
(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one
CID 14604020

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride?
The IUPAC name of (4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride (CID 67914935) is (4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride?
The canonical SMILES for (4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride is Cl.O=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H](Cc1ccccc1)[C@@H](O)CNCc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride?
The InChIKey is RHGJAFYWOOTJBT-XYSGMXMOSA-N. The full InChI is InChI=1S/C28H30N2O4.ClH/c31-26(19-29-18-23-14-8-3-9-15-23)25(17-22-12-6-2-7-13-22)27(32)30-24(20-34-28(30)33)16-21-10-4-1-5-11-21;/h1-15,24-26,29,31H,16-20H2;1H/t24-,25+,26+;/m1./s1.
What are the key properties of (4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride?
(4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride has a molecular weight of 495.02 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride is sourced from PubChem (CID 67914935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).