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

C27H32N4O6S — CID 6687876

IUPAC5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCC(=O)O)cc2)O[C@H]1CSc1ncn[nH]1
InChIInChI=1S/C27H32N4O6S/c1-17-22(15-38-27-29-16-30-31-27)36-26(37-25(17)20-9-7-19(14-32)8-10-20)21-11-5-18(6-12-21)13-28-23(33)3-2-4-24(34)35/h5-12,16-17,22,25-26,32H,2-4,13-15H2,1H3,(H,28,33)(H,34,35)(H,29,30,31)/t17-,22+,25?,26+/m1/s1
InChIKeyUBFRFFVHEHASKE-PCYOSGLOSA-N
MW540.64 g/mol
LogP3.75
Rot. Bonds12

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

5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 6687876) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is 5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid
PubChem CID6687876
Molecular FormulaC27H32N4O6S
Molecular Weight540.64 g/mol
Exact Mass540.20
IUPAC Name5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCC(=O)O)cc2)O[C@H]1CSc1ncn[nH]1
InChIInChI=1S/C27H32N4O6S/c1-17-22(15-38-27-29-16-30-31-27)36-26(37-25(17)20-9-7-19(14-32)8-10-20)21-11-5-18(6-12-21)13-28-23(33)3-2-4-24(34)35/h5-12,16-17,22,25-26,32H,2-4,13-15H2,1H3,(H,28,33)(H,34,35)(H,29,30,31)/t17-,22+,25?,26+/m1/s1
InChIKeyUBFRFFVHEHASKE-PCYOSGLOSA-N
XLogP3.75
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6687874
4-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 4290719
N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
CID 4052796
1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3459498
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
methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3324017
1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 6680488
[4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6680498
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
4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 4284739
(2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6682131
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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid (CID 6687876) is 5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCC(=O)O)cc2)O[C@H]1CSc1ncn[nH]1.
What is the InChIKey of 5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid?
The InChIKey is UBFRFFVHEHASKE-PCYOSGLOSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-17-22(15-38-27-29-16-30-31-27)36-26(37-25(17)20-9-7-19(14-32)8-10-20)21-11-5-18(6-12-21)13-28-23(33)3-2-4-24(34)35/h5-12,16-17,22,25-26,32H,2-4,13-15H2,1H3,(H,28,33)(H,34,35)(H,29,30,31)/t17-,22+,25?,26+/m1/s1.
What are the key properties of 5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid?
5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 540.64 g/mol, XLogP of 3.75, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 6687876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).