[(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

C30H31N5O6S — CID 6697086

About [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

[(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 6697086) has the molecular formula C30H31N5O6S and a molecular weight of 589.67 g/mol. Its IUPAC name is [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6697086
• Molecular Formula: C30H31N5O6S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.20
• IUPAC Name: [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)Nc1cccc([C@@H]2O[C@H](CSc3nnnn3-c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C30H31N5O6S/c1-19(39-20(2)37)28(38)31-24-8-6-7-23(15-24)29-40-26(16-27(41-29)22-13-11-21(17-36)12-14-22)18-42-30-32-33-34-35(30)25-9-4-3-5-10-25/h3-15,19,26-27,29,36H,16-18H2,1-2H3,(H,31,38)/t19-,26-,27+,29+/m0/s1
• InChIKey: XMUVOHNJAMGJGZ-MOHNGHDFSA-N
• XLogP: 4.38
• TPSA: 137.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 6697086) is [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)Nc1cccc([C@@H]2O[C@H](CSc3nnnn3-c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The InChIKey is XMUVOHNJAMGJGZ-MOHNGHDFSA-N. The full InChI is InChI=1S/C30H31N5O6S/c1-19(39-20(2)37)28(38)31-24-8-6-7-23(15-24)29-40-26(16-27(41-29)22-13-11-21(17-36)12-14-22)18-42-30-32-33-34-35(30)25-9-4-3-5-10-25/h3-15,19,26-27,29,36H,16-18H2,1-2H3,(H,31,38)/t19-,26-,27+,29+/m0/s1.

What are the key properties of [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 589.67 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6697086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).