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

C31H33N5O7S — CID 3388030

About 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

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 (PubChem CID 3388030) has the molecular formula C31H33N5O7S and a molecular weight of 619.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 3388030
• Molecular Formula: C31H33N5O7S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.21
• IUPAC Name: 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
• SMILES: CC1C(CSc2nnnn2-c2ccc(O)cc2)OC(c2ccc(NC(=O)CCCC(=O)O)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C31H33N5O7S/c1-19-26(18-44-31-33-34-35-36(31)24-13-15-25(38)16-14-24)42-30(43-29(19)21-7-5-20(17-37)6-8-21)22-9-11-23(12-10-22)32-27(39)3-2-4-28(40)41/h5-16,19,26,29-30,37-38H,2-4,17-18H2,1H3,(H,32,39)(H,40,41)
• InChIKey: VCIDBGSMWWWENF-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 168.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1C(CSc2nnnn2-c2ccc(O)cc2)OC(c2ccc(NC(=O)CCCC(=O)O)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 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?

The InChIKey is VCIDBGSMWWWENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O7S/c1-19-26(18-44-31-33-34-35-36(31)24-13-15-25(38)16-14-24)42-30(43-29(19)21-7-5-20(17-37)6-8-21)22-9-11-23(12-10-22)32-27(39)3-2-4-28(40)41/h5-16,19,26,29-30,37-38H,2-4,17-18H2,1H3,(H,32,39)(H,40,41).

What are the key properties of 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?

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 has a molecular weight of 619.70 g/mol, XLogP of 4.64, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 3388030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).