5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid

C37H36N2O6S2 — CID 6678290

IUPAC5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4nc5ccccc5s4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C37H36N2O6S2/c40-22-24-14-16-26(17-15-24)32-20-30(23-46-37-39-31-10-1-2-11-33(31)47-37)44-36(45-32)29-9-4-8-28(19-29)27-7-3-6-25(18-27)21-38-34(41)12-5-13-35(42)43/h1-4,6-11,14-19,30,32,36,40H,5,12-13,20-23H2,(H,38,41)(H,42,43)/t30-,32+,36+/m0/s1
InChIKeyNCCPJYOHGGIWGA-GXXFZFQXSA-N
MW668.84 g/mol
LogP7.66
Rot. Bonds13

About 5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid

5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 6678290) has the molecular formula C37H36N2O6S2 and a molecular weight of 668.84 g/mol. Its IUPAC name is 5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
PubChem CID6678290
Molecular FormulaC37H36N2O6S2
Molecular Weight668.84 g/mol
Exact Mass668.20
IUPAC Name5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4nc5ccccc5s4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C37H36N2O6S2/c40-22-24-14-16-26(17-15-24)32-20-30(23-46-37-39-31-10-1-2-11-33(31)47-37)44-36(45-32)29-9-4-8-28(19-29)27-7-3-6-25(18-27)21-38-34(41)12-5-13-35(42)43/h1-4,6-11,14-19,30,32,36,40H,5,12-13,20-23H2,(H,38,41)(H,42,43)/t30-,32+,36+/m0/s1
InChIKeyNCCPJYOHGGIWGA-GXXFZFQXSA-N
XLogP7.66
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

6-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6678293
8-[[3-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
CID 6678275
5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 59104373
5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6672818
N-[[3-[3-[(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 6696736
8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6674639
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
5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6672890
4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6696654
6-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
CID 6674645
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
7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 6672968

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (CID 6678290) is 5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4nc5ccccc5s4)C[C@H](c4ccc(CO)cc4)O3)c2)c1.
What is the InChIKey of 5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
The InChIKey is NCCPJYOHGGIWGA-GXXFZFQXSA-N. The full InChI is InChI=1S/C37H36N2O6S2/c40-22-24-14-16-26(17-15-24)32-20-30(23-46-37-39-31-10-1-2-11-33(31)47-37)44-36(45-32)29-9-4-8-28(19-29)27-7-3-6-25(18-27)21-38-34(41)12-5-13-35(42)43/h1-4,6-11,14-19,30,32,36,40H,5,12-13,20-23H2,(H,38,41)(H,42,43)/t30-,32+,36+/m0/s1.
What are the key properties of 5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 668.84 g/mol, XLogP of 7.66, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 6678290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).