5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

C27H29N3O6S — CID 4586724

IUPAC5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(C2OC(CSc3ncccn3)CC(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C27H29N3O6S/c31-16-18-5-7-19(8-6-18)23-15-22(17-37-27-28-13-2-14-29-27)35-26(36-23)20-9-11-21(12-10-20)30-24(32)3-1-4-25(33)34/h2,5-14,22-23,26,31H,1,3-4,15-17H2,(H,30,32)(H,33,34)
InChIKeySQWWEVBEKILFIX-UHFFFAOYSA-N
MW523.61 g/mol
LogP4.50
Rot. Bonds11

About 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 4586724) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
PubChem CID4586724
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Name5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(C2OC(CSc3ncccn3)CC(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C27H29N3O6S/c31-16-18-5-7-19(8-6-18)23-15-22(17-37-27-28-13-2-14-29-27)35-26(36-23)20-9-11-21(12-10-20)30-24(32)3-1-4-25(33)34/h2,5-14,22-23,26,31H,1,3-4,15-17H2,(H,30,32)(H,33,34)
InChIKeySQWWEVBEKILFIX-UHFFFAOYSA-N
XLogP4.50
TPSA130.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6672770
2-[[(2S,4S,6R)-2-[4-(6-carboxyhexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6677960
5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6678314
5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 3577030
5-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6675794
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 4650749
5-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6677162
2,2,2-trichloro-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide
CID 6707446
2-[[(2S,4S,6R)-2-[4-(5-carboxypentanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677813
N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
CID 6676530
1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 5223725
prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
CID 6706395

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 4586724) is 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1ccc(C2OC(CSc3ncccn3)CC(c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
The InChIKey is SQWWEVBEKILFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c31-16-18-5-7-19(8-6-18)23-15-22(17-37-27-28-13-2-14-29-27)35-26(36-23)20-9-11-21(12-10-20)30-24(32)3-1-4-25(33)34/h2,5-14,22-23,26,31H,1,3-4,15-17H2,(H,30,32)(H,33,34).
What are the key properties of 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 523.61 g/mol, XLogP of 4.50, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 4586724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).