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

C37H40N2O7S — CID 6673616

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

7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid (PubChem CID 6673616) has the molecular formula C37H40N2O7S and a molecular weight of 656.80 g/mol. Its IUPAC name is 7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
• PubChem CID: 6673616
• Molecular Formula: C37H40N2O7S
• Molecular Weight: 656.80 g/mol
• Exact Mass: 656.26
• IUPAC Name: 7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
• SMILES: O=C(O)CCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4cccc[n+]4[O-])C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C37H40N2O7S/c40-24-26-15-17-28(18-16-26)33-22-32(25-47-35-13-4-5-19-39(35)44)45-37(46-33)31-11-7-10-30(21-31)29-9-6-8-27(20-29)23-38-34(41)12-2-1-3-14-36(42)43/h4-11,13,15-21,32-33,37,40H,1-3,12,14,22-25H2,(H,38,41)(H,42,43)/t32-,33+,37+/m1/s1
• InChIKey: QJLTUCAQJKOVRW-JRJABSJZSA-N
• XLogP: 6.47
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.80
LogP ≤ 5	6.47
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-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

The IUPAC name of 7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid (CID 6673616) is 7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid.

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

The canonical SMILES for 7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid is O=C(O)CCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4cccc[n+]4[O-])C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is QJLTUCAQJKOVRW-JRJABSJZSA-N. The full InChI is InChI=1S/C37H40N2O7S/c40-24-26-15-17-28(18-16-26)33-22-32(25-47-35-13-4-5-19-39(35)44)45-37(46-33)31-11-7-10-30(21-31)29-9-6-8-27(20-29)23-38-34(41)12-2-1-3-14-36(42)43/h4-11,13,15-21,32-33,37,40H,1-3,12,14,22-25H2,(H,38,41)(H,42,43)/t32-,33+,37+/m1/s1.

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

7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid has a molecular weight of 656.80 g/mol, XLogP of 6.47, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid is sourced from PubChem (CID 6673616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).