8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid

About 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid

8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid (PubChem CID 6678899) has the molecular formula C33H37N5O7S and a molecular weight of 647.75 g/mol. Its IUPAC name is 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid.

Molecular Properties

Compound Name	8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
PubChem CID	6678899
Molecular Formula	C33H37N5O7S
Molecular Weight	647.75 g/mol
Exact Mass	647.24
IUPAC Name	8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
SMILES	O=C(O)CCCCCCC(=O)Nc1ccc([C@@H]2O[C@H](CSc3nnnn3-c3ccc(O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChI	InChI=1S/C33H37N5O7S/c39-20-22-7-9-23(10-8-22)29-19-28(21-46-33-35-36-37-38(33)26-15-17-27(40)18-16-26)44-32(45-29)24-11-13-25(14-12-24)34-30(41)5-3-1-2-4-6-31(42)43/h7-18,28-29,32,39-40H,1-6,19-21H2,(H,34,41)(H,42,43)/t28-,29+,32+/m0/s1
InChIKey	MHYLPABGSCIRJP-NPLMNSEMSA-N
XLogP	5.56
TPSA	168.92 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	15
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.75
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The IUPAC name of 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid (CID 6678899) is 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The canonical SMILES for 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)Nc1ccc([C@@H]2O[C@H](CSc3nnnn3-c3ccc(O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The InChIKey is MHYLPABGSCIRJP-NPLMNSEMSA-N. The full InChI is InChI=1S/C33H37N5O7S/c39-20-22-7-9-23(10-8-22)29-19-28(21-46-33-35-36-37-38(33)26-15-17-27(40)18-16-26)44-32(45-29)24-11-13-25(14-12-24)34-30(41)5-3-1-2-4-6-31(42)43/h7-18,28-29,32,39-40H,1-6,19-21H2,(H,34,41)(H,42,43)/t28-,29+,32+/m0/s1.

What are the key properties of 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid has a molecular weight of 647.75 g/mol, XLogP of 5.56, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid is sourced from PubChem (CID 6678899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).