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

C33H37N5O6S — CID 6678539

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

8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid (PubChem CID 6678539) has the molecular formula C33H37N5O6S and a molecular weight of 631.76 g/mol. Its IUPAC name is 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-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-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
• PubChem CID: 6678539
• Molecular Formula: C33H37N5O6S
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.25
• IUPAC Name: 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-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-c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C33H37N5O6S/c39-21-23-12-14-24(15-13-23)29-20-28(22-45-33-35-36-37-38(33)27-8-4-3-5-9-27)43-32(44-29)25-16-18-26(19-17-25)34-30(40)10-6-1-2-7-11-31(41)42/h3-5,8-9,12-19,28-29,32,39H,1-2,6-7,10-11,20-22H2,(H,34,40)(H,41,42)/t28-,29+,32+/m0/s1
• InChIKey: MIJQOXHNCHGYGT-NPLMNSEMSA-N
• XLogP: 5.86
• TPSA: 148.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-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-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid (CID 6678539) is 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-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-phenyltetrazol-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-phenyltetrazol-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-c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is MIJQOXHNCHGYGT-NPLMNSEMSA-N. The full InChI is InChI=1S/C33H37N5O6S/c39-21-23-12-14-24(15-13-23)29-20-28(22-45-33-35-36-37-38(33)27-8-4-3-5-9-27)43-32(44-29)25-16-18-26(19-17-25)34-30(40)10-6-1-2-7-11-31(41)42/h3-5,8-9,12-19,28-29,32,39H,1-2,6-7,10-11,20-22H2,(H,34,40)(H,41,42)/t28-,29+,32+/m0/s1.

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

8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid has a molecular weight of 631.76 g/mol, XLogP of 5.86, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid is sourced from PubChem (CID 6678539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).