5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

C30H31N5O7S — CID 6675290

About 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 6675290) has the molecular formula C30H31N5O7S and a molecular weight of 605.67 g/mol. Its IUPAC name is 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 6675290
• Molecular Formula: C30H31N5O7S
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.19
• IUPAC Name: 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nnnn3-c3ccc(O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C30H31N5O7S/c36-17-19-4-6-20(7-5-19)26-16-25(18-43-30-32-33-34-35(30)23-12-14-24(37)15-13-23)41-29(42-26)21-8-10-22(11-9-21)31-27(38)2-1-3-28(39)40/h4-15,25-26,29,36-37H,1-3,16-18H2,(H,31,38)(H,39,40)/t25-,26+,29+/m1/s1
• InChIKey: HRIKYZZRMGXRFU-ALTZYDRJSA-N
• XLogP: 4.39
• TPSA: 168.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 6675290) is 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nnnn3-c3ccc(O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The InChIKey is HRIKYZZRMGXRFU-ALTZYDRJSA-N. The full InChI is InChI=1S/C30H31N5O7S/c36-17-19-4-6-20(7-5-19)26-16-25(18-43-30-32-33-34-35(30)23-12-14-24(37)15-13-23)41-29(42-26)21-8-10-22(11-9-21)31-27(38)2-1-3-28(39)40/h4-15,25-26,29,36-37H,1-3,16-18H2,(H,31,38)(H,39,40)/t25-,26+,29+/m1/s1.

What are the key properties of 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 605.67 g/mol, XLogP of 4.39, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 6675290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).