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

C40H43N5O6S — CID 6674987

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

8-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid (PubChem CID 6674987) has the molecular formula C40H43N5O6S and a molecular weight of 721.88 g/mol. Its IUPAC name is 8-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
• PubChem CID: 6674987
• Molecular Formula: C40H43N5O6S
• Molecular Weight: 721.88 g/mol
• Exact Mass: 721.29
• IUPAC Name: 8-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
• SMILES: O=C(O)CCCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4nnnn4-c4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C40H43N5O6S/c46-26-28-18-20-30(21-19-28)36-24-35(27-52-40-42-43-44-45(40)34-14-4-3-5-15-34)50-39(51-36)33-13-9-12-32(23-33)31-11-8-10-29(22-31)25-41-37(47)16-6-1-2-7-17-38(48)49/h3-5,8-15,18-23,35-36,39,46H,1-2,6-7,16-17,24-27H2,(H,41,47)(H,48,49)/t35-,36+,39+/m1/s1
• InChIKey: CENRQTWWPLULCM-HAMHMQHYSA-N
• XLogP: 7.20
• TPSA: 148.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.88
LogP ≤ 5	7.20
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-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

The IUPAC name of 8-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid (CID 6674987) is 8-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid.

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

The canonical SMILES for 8-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4nnnn4-c4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is CENRQTWWPLULCM-HAMHMQHYSA-N. The full InChI is InChI=1S/C40H43N5O6S/c46-26-28-18-20-30(21-19-28)36-24-35(27-52-40-42-43-44-45(40)34-14-4-3-5-15-34)50-39(51-36)33-13-9-12-32(23-33)31-11-8-10-29(22-31)25-41-37(47)16-6-1-2-7-17-38(48)49/h3-5,8-15,18-23,35-36,39,46H,1-2,6-7,16-17,24-27H2,(H,41,47)(H,48,49)/t35-,36+,39+/m1/s1.

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

8-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid has a molecular weight of 721.88 g/mol, XLogP of 7.20, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid is sourced from PubChem (CID 6674987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).