[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate

C26H31ClN2O6S2 — CID 67995538

IUPAC[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H31ClN2O6S2/c1-3-13(2)21(28)26(33)34-11-18-22(30)23(31)24(32)25(35-18)14-4-5-17(27)16(8-14)9-20-29-10-19(37-20)15-6-7-36-12-15/h4-8,10,12-13,18,21-25,30-32H,3,9,11,28H2,1-2H3/t13-,18+,21-,22+,23-,24+,25-/m0/s1
InChIKeyXEDICOMBDRBWSS-VFHJTLMESA-N
MW567.13 g/mol
LogP3.56
Rot. Bonds9

About [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate

[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 67995538) has the molecular formula C26H31ClN2O6S2 and a molecular weight of 567.13 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
PubChem CID67995538
Molecular FormulaC26H31ClN2O6S2
Molecular Weight567.13 g/mol
Exact Mass566.13
IUPAC Name[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H31ClN2O6S2/c1-3-13(2)21(28)26(33)34-11-18-22(30)23(31)24(32)25(35-18)14-4-5-17(27)16(8-14)9-20-29-10-19(37-20)15-6-7-36-12-15/h4-8,10,12-13,18,21-25,30-32H,3,9,11,28H2,1-2H3/t13-,18+,21-,22+,23-,24+,25-/m0/s1
InChIKeyXEDICOMBDRBWSS-VFHJTLMESA-N
XLogP3.56
TPSA135.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.13
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate with MolForge

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Related Compounds

[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate
CID 123196042
[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate
CID 77393869
[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate
CID 54769755
tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
CID 140604825
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol
CID 52949970
benzyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
CID 140604830
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 86680892
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 123741023
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46229316
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol
CID 58587547
[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate
CID 70907144
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate (CID 67995538) is [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is XEDICOMBDRBWSS-VFHJTLMESA-N. The full InChI is InChI=1S/C26H31ClN2O6S2/c1-3-13(2)21(28)26(33)34-11-18-22(30)23(31)24(32)25(35-18)14-4-5-17(27)16(8-14)9-20-29-10-19(37-20)15-6-7-36-12-15/h4-8,10,12-13,18,21-25,30-32H,3,9,11,28H2,1-2H3/t13-,18+,21-,22+,23-,24+,25-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?
[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 567.13 g/mol, XLogP of 3.56, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 67995538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).