4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

C30H31N5O6S — CID 6691530

IUPAC4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCC(=O)O)c2)O[C@H]1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C30H31N5O6S/c1-19-25(18-42-30-32-33-34-35(30)24-8-3-2-4-9-24)40-29(41-28(19)21-12-10-20(17-36)11-13-21)22-6-5-7-23(16-22)31-26(37)14-15-27(38)39/h2-13,16,19,25,28-29,36H,14-15,17-18H2,1H3,(H,31,37)(H,38,39)/t19-,25+,28?,29+/m1/s1
InChIKeyAFGKOLKSZBOBCP-PVPBFIMESA-N
MW589.67 g/mol
LogP4.54
Rot. Bonds11

About 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 6691530) has the molecular formula C30H31N5O6S and a molecular weight of 589.67 g/mol. Its IUPAC name is 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
PubChem CID6691530
Molecular FormulaC30H31N5O6S
Molecular Weight589.67 g/mol
Exact Mass589.20
IUPAC Name4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCC(=O)O)c2)O[C@H]1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C30H31N5O6S/c1-19-25(18-42-30-32-33-34-35(30)24-8-3-2-4-9-24)40-29(41-28(19)21-12-10-20(17-36)11-13-21)22-6-5-7-23(16-22)31-26(37)14-15-27(38)39/h2-13,16,19,25,28-29,36H,14-15,17-18H2,1H3,(H,31,37)(H,38,39)/t19-,25+,28?,29+/m1/s1
InChIKeyAFGKOLKSZBOBCP-PVPBFIMESA-N
XLogP4.54
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid with MolForge

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Related Compounds

6-acetamido-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide
CID 6685789
1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 4084388
1-benzyl-3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6691540
2,2,2-trichloro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 6685775
2,3,4,5,6-pentafluoro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 4277563
4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6688656
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 4277562
1-benzyl-3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6692115
6-acetamido-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide
CID 6692109
5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 3388030
5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6674918
6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
CID 4002901

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (CID 6691530) is 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCC(=O)O)c2)O[C@H]1CSc1nnnn1-c1ccccc1.
What is the InChIKey of 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?
The InChIKey is AFGKOLKSZBOBCP-PVPBFIMESA-N. The full InChI is InChI=1S/C30H31N5O6S/c1-19-25(18-42-30-32-33-34-35(30)24-8-3-2-4-9-24)40-29(41-28(19)21-12-10-20(17-36)11-13-21)22-6-5-7-23(16-22)31-26(37)14-15-27(38)39/h2-13,16,19,25,28-29,36H,14-15,17-18H2,1H3,(H,31,37)(H,38,39)/t19-,25+,28?,29+/m1/s1.
What are the key properties of 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?
4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 589.67 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 6691530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).