benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate

C28H32N4O6S — CID 149235566

IUPACbenzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)[C@H](O)[C@@H](O)C(=O)NCc1nc(Cc2ccccc2)cs1
InChIInChI=1S/C28H32N4O6S/c1-19-16-31(28(37)38-17-21-10-6-3-7-11-21)12-13-32(19)27(36)25(34)24(33)26(35)29-15-23-30-22(18-39-23)14-20-8-4-2-5-9-20/h2-11,18-19,24-25,33-34H,12-17H2,1H3,(H,29,35)/t19-,24+,25+/m0/s1
InChIKeyXLDOYADYCWLIET-QTLGCAHFSA-N
MW552.65 g/mol
LogP1.94
Rot. Bonds9

About benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate

benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate (PubChem CID 149235566) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate
PubChem CID149235566
Molecular FormulaC28H32N4O6S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Namebenzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)[C@H](O)[C@@H](O)C(=O)NCc1nc(Cc2ccccc2)cs1
InChIInChI=1S/C28H32N4O6S/c1-19-16-31(28(37)38-17-21-10-6-3-7-11-21)12-13-32(19)27(36)25(34)24(33)26(35)29-15-23-30-22(18-39-23)14-20-8-4-2-5-9-20/h2-11,18-19,24-25,33-34H,12-17H2,1H3,(H,29,35)/t19-,24+,25+/m0/s1
InChIKeyXLDOYADYCWLIET-QTLGCAHFSA-N
XLogP1.94
TPSA132.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate
CID 96554985
(2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[(1R)-1-(3-fluorocyclohexyl)-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxobutanamide
CID 143478897
(3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide
CID 143478689
dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 141471829
benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate
CID 96554961
N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide
CID 70330287
benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate
CID 59365218
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858
benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate
CID 96554940
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate
CID 161057627
1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate
CID 66568140

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate (CID 149235566) is benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)[C@H](O)[C@@H](O)C(=O)NCc1nc(Cc2ccccc2)cs1.
What is the InChIKey of benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is XLDOYADYCWLIET-QTLGCAHFSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-19-16-31(28(37)38-17-21-10-6-3-7-11-21)12-13-32(19)27(36)25(34)24(33)26(35)29-15-23-30-22(18-39-23)14-20-8-4-2-5-9-20/h2-11,18-19,24-25,33-34H,12-17H2,1H3,(H,29,35)/t19-,24+,25+/m0/s1.
What are the key properties of benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate?
benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 149235566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).