N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide

C31H28N6O5S — CID 6707095

About N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide

N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 6707095) has the molecular formula C31H28N6O5S and a molecular weight of 596.67 g/mol. Its IUPAC name is N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 6707095
• Molecular Formula: C31H28N6O5S
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.18
• IUPAC Name: N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc([C@@H]2O[C@H](CSc3nnnn3-c3ccc(O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1cccnc1
• InChI: InChI=1S/C31H28N6O5S/c38-18-20-3-5-21(6-4-20)28-16-27(19-43-31-34-35-36-37(31)25-11-13-26(39)14-12-25)41-30(42-28)22-7-9-24(10-8-22)33-29(40)23-2-1-15-32-17-23/h1-15,17,27-28,30,38-39H,16,18-19H2,(H,33,40)/t27-,28+,30+/m0/s1
• InChIKey: ZRQFAARAGZHJIC-PKZQBKLLSA-N
• XLogP: 4.85
• TPSA: 144.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (CID 6707095) is N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc([C@@H]2O[C@H](CSc3nnnn3-c3ccc(O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1cccnc1.

What is the InChIKey of N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is ZRQFAARAGZHJIC-PKZQBKLLSA-N. The full InChI is InChI=1S/C31H28N6O5S/c38-18-20-3-5-21(6-4-20)28-16-27(19-43-31-34-35-36-37(31)25-11-13-26(39)14-12-25)41-30(42-28)22-7-9-24(10-8-22)33-29(40)23-2-1-15-32-17-23/h1-15,17,27-28,30,38-39H,16,18-19H2,(H,33,40)/t27-,28+,30+/m0/s1.

What are the key properties of N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?

N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 596.67 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 6707095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).