5-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

C28H30N2O7S — CID 6677162

About 5-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

5-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 6677162) has the molecular formula C28H30N2O7S and a molecular weight of 538.62 g/mol. Its IUPAC name is 5-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 6677162
• Molecular Formula: C28H30N2O7S
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.18
• IUPAC Name: 5-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)Nc1ccc([C@@H]2O[C@H](CSc3cccc[n+]3[O-])C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C28H30N2O7S/c31-17-19-7-9-20(10-8-19)24-16-23(18-38-26-5-1-2-15-30(26)35)36-28(37-24)21-11-13-22(14-12-21)29-25(32)4-3-6-27(33)34/h1-2,5,7-15,23-24,28,31H,3-4,6,16-18H2,(H,29,32)(H,33,34)/t23-,24+,28+/m0/s1
• InChIKey: QZTWCQRMVSILFA-VYKTZEHYSA-N
• XLogP: 4.34
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 6677162) is 5-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1ccc([C@@H]2O[C@H](CSc3cccc[n+]3[O-])C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is QZTWCQRMVSILFA-VYKTZEHYSA-N. The full InChI is InChI=1S/C28H30N2O7S/c31-17-19-7-9-20(10-8-19)24-16-23(18-38-26-5-1-2-15-30(26)35)36-28(37-24)21-11-13-22(14-12-21)29-25(32)4-3-6-27(33)34/h1-2,5,7-15,23-24,28,31H,3-4,6,16-18H2,(H,29,32)(H,33,34)/t23-,24+,28+/m0/s1.

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

5-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 538.62 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 6677162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).