8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid

C29H36N4O6S — CID 6676247

About 8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid

8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid (PubChem CID 6676247) has the molecular formula C29H36N4O6S and a molecular weight of 568.70 g/mol. Its IUPAC name is 8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
• PubChem CID: 6676247
• Molecular Formula: C29H36N4O6S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.24
• IUPAC Name: 8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
• SMILES: O=C(O)CCCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CSc3ncn[nH]3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C29H36N4O6S/c34-17-21-9-11-22(12-10-21)25-15-24(18-40-29-31-19-32-33-29)38-28(39-25)23-13-7-20(8-14-23)16-30-26(35)5-3-1-2-4-6-27(36)37/h7-14,19,24-25,28,34H,1-6,15-18H2,(H,30,35)(H,36,37)(H,31,32,33)/t24-,25+,28+/m0/s1
• InChIKey: KLIUPSMVCKMBPK-BXTSTYNKSA-N
• XLogP: 4.68
• TPSA: 146.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

The IUPAC name of 8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid (CID 6676247) is 8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

The canonical SMILES for 8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CSc3ncn[nH]3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

The InChIKey is KLIUPSMVCKMBPK-BXTSTYNKSA-N. The full InChI is InChI=1S/C29H36N4O6S/c34-17-21-9-11-22(12-10-21)25-15-24(18-40-29-31-19-32-33-29)38-28(39-25)23-13-7-20(8-14-23)16-30-26(35)5-3-1-2-4-6-27(36)37/h7-14,19,24-25,28,34H,1-6,15-18H2,(H,30,35)(H,36,37)(H,31,32,33)/t24-,25+,28+/m0/s1.

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

8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid has a molecular weight of 568.70 g/mol, XLogP of 4.68, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid is sourced from PubChem (CID 6676247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).