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

C32H34N4O6S — CID 6672650

IUPAC5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CSc4ncn[nH]4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C32H34N4O6S/c37-18-21-7-9-24(10-8-21)28-16-27(19-43-32-34-20-35-36-32)41-31(42-28)25-13-11-23(12-14-25)26-4-1-3-22(15-26)17-33-29(38)5-2-6-30(39)40/h1,3-4,7-15,20,27-28,31,37H,2,5-6,16-19H2,(H,33,38)(H,39,40)(H,34,35,36)/t27-,28+,31+/m1/s1
InChIKeyBOCMXYOFKLKYSK-XHWIWGEHSA-N
MW602.71 g/mol
LogP5.17
Rot. Bonds13

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

5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 6672650) has the molecular formula C32H34N4O6S and a molecular weight of 602.71 g/mol. Its IUPAC name is 5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
PubChem CID6672650
Molecular FormulaC32H34N4O6S
Molecular Weight602.71 g/mol
Exact Mass602.22
IUPAC Name5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CSc4ncn[nH]4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C32H34N4O6S/c37-18-21-7-9-24(10-8-21)28-16-27(19-43-32-34-20-35-36-32)41-31(42-28)25-13-11-23(12-14-25)26-4-1-3-22(15-26)17-33-29(38)5-2-6-30(39)40/h1,3-4,7-15,20,27-28,31,37H,2,5-6,16-19H2,(H,33,38)(H,39,40)(H,34,35,36)/t27-,28+,31+/m1/s1
InChIKeyBOCMXYOFKLKYSK-XHWIWGEHSA-N
XLogP5.17
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 4598297
1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4171826
8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
CID 6676247
prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6699104
7-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 6676544
N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
CID 6672639
N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
CID 6672648
5-[[3-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6674738
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
4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4240201
4-[[(2S,4S,6R)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677912
2-[[(2S,4S,6R)-2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677843

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (CID 6672650) is 5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CSc4ncn[nH]4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1.
What is the InChIKey of 5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
The InChIKey is BOCMXYOFKLKYSK-XHWIWGEHSA-N. The full InChI is InChI=1S/C32H34N4O6S/c37-18-21-7-9-24(10-8-21)28-16-27(19-43-32-34-20-35-36-32)41-31(42-28)25-13-11-23(12-14-25)26-4-1-3-22(15-26)17-33-29(38)5-2-6-30(39)40/h1,3-4,7-15,20,27-28,31,37H,2,5-6,16-19H2,(H,33,38)(H,39,40)(H,34,35,36)/t27-,28+,31+/m1/s1.
What are the key properties of 5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 602.71 g/mol, XLogP of 5.17, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 6672650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).