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

C29H29N5O7S — CID 6708148

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

4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 6708148) has the molecular formula C29H29N5O7S and a molecular weight of 591.65 g/mol. Its IUPAC name is 4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• PubChem CID: 6708148
• Molecular Formula: C29H29N5O7S
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.18
• IUPAC Name: 4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nnnn3-c3ccc(O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C29H29N5O7S/c35-16-18-1-3-19(4-2-18)25-15-24(17-42-29-31-32-33-34(29)22-9-11-23(36)12-10-22)40-28(41-25)20-5-7-21(8-6-20)30-26(37)13-14-27(38)39/h1-12,24-25,28,35-36H,13-17H2,(H,30,37)(H,38,39)/t24-,25+,28+/m1/s1
• InChIKey: LWZOKPRNYZXOGS-QQNWGBJXSA-N
• XLogP: 4.00
• TPSA: 168.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (CID 6708148) is 4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

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

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

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

The InChIKey is LWZOKPRNYZXOGS-QQNWGBJXSA-N. The full InChI is InChI=1S/C29H29N5O7S/c35-16-18-1-3-19(4-2-18)25-15-24(17-42-29-31-32-33-34(29)22-9-11-23(36)12-10-22)40-28(41-25)20-5-7-21(8-6-20)30-26(37)13-14-27(38)39/h1-12,24-25,28,35-36H,13-17H2,(H,30,37)(H,38,39)/t24-,25+,28+/m1/s1.

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

4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 591.65 g/mol, XLogP of 4.00, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 6708148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).