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

C41H33N5O8S — CID 6681031

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

N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 6681031) has the molecular formula C41H33N5O8S and a molecular weight of 755.81 g/mol. Its IUPAC name is N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• PubChem CID: 6681031
• Molecular Formula: C41H33N5O8S
• Molecular Weight: 755.81 g/mol
• Exact Mass: 755.20
• IUPAC Name: N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• SMILES: O=C(NCc1ccc(C2O[C@H](CSc3nnnn3-c3ccc(O)cc3)C(c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C41H33N5O8S/c47-22-25-8-10-27(11-9-25)36-35(26-4-2-1-3-5-26)34(23-55-41-43-44-45-46(41)30-15-17-31(48)18-16-30)52-40(53-36)28-12-6-24(7-13-28)21-42-37(49)29-14-19-32-33(20-29)39(51)54-38(32)50/h1-20,34-36,40,47-48H,21-23H2,(H,42,49)/t34-,35?,36+,40?/m1/s1
• InChIKey: ASRBSPWOXPOSKR-DAEVWXRESA-N
• XLogP: 5.83
• TPSA: 174.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.81
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 6681031) is N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

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

The canonical SMILES for N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide is O=C(NCc1ccc(C2O[C@H](CSc3nnnn3-c3ccc(O)cc3)C(c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1)c1ccc2c(c1)C(=O)OC2=O.

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

The InChIKey is ASRBSPWOXPOSKR-DAEVWXRESA-N. The full InChI is InChI=1S/C41H33N5O8S/c47-22-25-8-10-27(11-9-25)36-35(26-4-2-1-3-5-26)34(23-55-41-43-44-45-46(41)30-15-17-31(48)18-16-30)52-40(53-36)28-12-6-24(7-13-28)21-42-37(49)29-14-19-32-33(20-29)39(51)54-38(32)50/h1-20,34-36,40,47-48H,21-23H2,(H,42,49)/t34-,35?,36+,40?/m1/s1.

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

N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 755.81 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 6681031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).