[(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C37H36N2O6S2 — CID 6702206

IUPAC[(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C37H36N2O6S2/c1-23(43-24(2)41)35(42)38-20-29-7-3-4-8-31(29)26-15-17-28(18-16-26)36-44-30(19-33(45-36)27-13-11-25(21-40)12-14-27)22-46-37-39-32-9-5-6-10-34(32)47-37/h3-18,23,30,33,36,40H,19-22H2,1-2H3,(H,38,42)/t23-,30+,33-,36-/m0/s1
InChIKeyPECLSRKESZFESP-BGCOOMRDSA-N
MW668.84 g/mol
LogP7.36
Rot. Bonds11

About [(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 6702206) has the molecular formula C37H36N2O6S2 and a molecular weight of 668.84 g/mol. Its IUPAC name is [(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
PubChem CID6702206
Molecular FormulaC37H36N2O6S2
Molecular Weight668.84 g/mol
Exact Mass668.20
IUPAC Name[(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C37H36N2O6S2/c1-23(43-24(2)41)35(42)38-20-29-7-3-4-8-31(29)26-15-17-28(18-16-26)36-44-30(19-33(45-36)27-13-11-25(21-40)12-14-27)22-46-37-39-32-9-5-6-10-34(32)47-37/h3-18,23,30,33,36,40H,19-22H2,1-2H3,(H,38,42)/t23-,30+,33-,36-/m0/s1
InChIKeyPECLSRKESZFESP-BGCOOMRDSA-N
XLogP7.36
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

N-[[2-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
CID 6696714
[(2S)-1-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6696646
N-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide
CID 6674679
1-(1-adamantyl)-3-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6702222
2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696052
N-[[3-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6702191
N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6695179
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 5224950
[(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6697042
1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
CID 4152268
ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 6702175
2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696059

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 6702206) is [(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of [(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?
The InChIKey is PECLSRKESZFESP-BGCOOMRDSA-N. The full InChI is InChI=1S/C37H36N2O6S2/c1-23(43-24(2)41)35(42)38-20-29-7-3-4-8-31(29)26-15-17-28(18-16-26)36-44-30(19-33(45-36)27-13-11-25(21-40)12-14-27)22-46-37-39-32-9-5-6-10-34(32)47-37/h3-18,23,30,33,36,40H,19-22H2,1-2H3,(H,38,42)/t23-,30+,33-,36-/m0/s1.
What are the key properties of [(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?
[(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 668.84 g/mol, XLogP of 7.36, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6702206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).