7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid

C31H36N2O7S — CID 6677180

About 7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid

7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid (PubChem CID 6677180) has the molecular formula C31H36N2O7S and a molecular weight of 580.70 g/mol. Its IUPAC name is 7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid
• PubChem CID: 6677180
• Molecular Formula: C31H36N2O7S
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.22
• IUPAC Name: 7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid
• SMILES: O=C(O)CCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CSc3cccc[n+]3[O-])C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C31H36N2O7S/c34-20-23-11-13-24(14-12-23)27-18-26(21-41-29-7-4-5-17-33(29)38)39-31(40-27)25-15-9-22(10-16-25)19-32-28(35)6-2-1-3-8-30(36)37/h4-5,7,9-17,26-27,31,34H,1-3,6,8,18-21H2,(H,32,35)(H,36,37)/t26-,27+,31+/m0/s1
• InChIKey: VGOIECHNPXDXNW-SWFBWHSRSA-N
• XLogP: 4.80
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid?

The IUPAC name of 7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid (CID 6677180) is 7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid?

The canonical SMILES for 7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid is O=C(O)CCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CSc3cccc[n+]3[O-])C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid?

The InChIKey is VGOIECHNPXDXNW-SWFBWHSRSA-N. The full InChI is InChI=1S/C31H36N2O7S/c34-20-23-11-13-24(14-12-23)27-18-26(21-41-29-7-4-5-17-33(29)38)39-31(40-27)25-15-9-22(10-16-25)19-32-28(35)6-2-1-3-8-30(36)37/h4-5,7,9-17,26-27,31,34H,1-3,6,8,18-21H2,(H,32,35)(H,36,37)/t26-,27+,31+/m0/s1.

What are the key properties of 7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid?

7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid has a molecular weight of 580.70 g/mol, XLogP of 4.80, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid is sourced from PubChem (CID 6677180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).