1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone

C36H38N2O8S — CID 5327390

IUPAC1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN2C(COc3ccccc3)C(O)[C@H](O)[C@H](COc3ccccc3)N(Cc3cccc(C(C)=O)c3)S2(=O)=O)c1
InChIInChI=1S/C36H38N2O8S/c1-25(39)29-13-9-11-27(19-29)21-37-33(23-45-31-15-5-3-6-16-31)35(41)36(42)34(24-46-32-17-7-4-8-18-32)38(47(37,43)44)22-28-12-10-14-30(20-28)26(2)40/h3-20,33-36,41-42H,21-24H2,1-2H3/t33-,34?,35+,36?/m0/s1
InChIKeySSKLZXDOGDJZRC-HIWVCMMESA-N
MW658.77 g/mol
LogP4.27
Rot. Bonds12

About 1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone

1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone (PubChem CID 5327390) has the molecular formula C36H38N2O8S and a molecular weight of 658.77 g/mol. Its IUPAC name is 1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone
PubChem CID5327390
Molecular FormulaC36H38N2O8S
Molecular Weight658.77 g/mol
Exact Mass658.23
IUPAC Name1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN2C(COc3ccccc3)C(O)[C@H](O)[C@H](COc3ccccc3)N(Cc3cccc(C(C)=O)c3)S2(=O)=O)c1
InChIInChI=1S/C36H38N2O8S/c1-25(39)29-13-9-11-27(19-29)21-37-33(23-45-31-15-5-3-6-16-31)35(41)36(42)34(24-46-32-17-7-4-8-18-32)38(47(37,43)44)22-28-12-10-14-30(20-28)26(2)40/h3-20,33-36,41-42H,21-24H2,1-2H3/t33-,34?,35+,36?/m0/s1
InChIKeySSKLZXDOGDJZRC-HIWVCMMESA-N
XLogP4.27
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.77
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone (CID 5327390) is 1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone is CC(=O)c1cccc(CN2C(COc3ccccc3)C(O)[C@H](O)[C@H](COc3ccccc3)N(Cc3cccc(C(C)=O)c3)S2(=O)=O)c1.
What is the InChIKey of 1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone?
The InChIKey is SSKLZXDOGDJZRC-HIWVCMMESA-N. The full InChI is InChI=1S/C36H38N2O8S/c1-25(39)29-13-9-11-27(19-29)21-37-33(23-45-31-15-5-3-6-16-31)35(41)36(42)34(24-46-32-17-7-4-8-18-32)38(47(37,43)44)22-28-12-10-14-30(20-28)26(2)40/h3-20,33-36,41-42H,21-24H2,1-2H3/t33-,34?,35+,36?/m0/s1.
What are the key properties of 1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone?
1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone has a molecular weight of 658.77 g/mol, XLogP of 4.27, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 5327390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).