benzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate

C28H27NO6S2 — CID 101045813

IUPACbenzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](OC2=CS(=O)c3ccccc3S(=O)C2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C28H27NO6S2/c30-28(34-18-22-11-5-2-6-12-22)29-15-24(33-17-21-9-3-1-4-10-21)25(16-29)35-23-19-36(31)26-13-7-8-14-27(26)37(32)20-23/h1-14,19,24-25H,15-18,20H2/t24-,25+,36?,37?/m1/s1
InChIKeySTXBZOSVXMEMAK-KGDQJVGLSA-N
MW537.66 g/mol
LogP4.38
Rot. Bonds7

About benzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate

benzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 101045813) has the molecular formula C28H27NO6S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is benzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID101045813
Molecular FormulaC28H27NO6S2
Molecular Weight537.66 g/mol
Exact Mass537.13
IUPAC Namebenzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](OC2=CS(=O)c3ccccc3S(=O)C2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C28H27NO6S2/c30-28(34-18-22-11-5-2-6-12-22)29-15-24(33-17-21-9-3-1-4-10-21)25(16-29)35-23-19-36(31)26-13-7-8-14-27(26)37(32)20-23/h1-14,19,24-25H,15-18,20H2/t24-,25+,36?,37?/m1/s1
InChIKeySTXBZOSVXMEMAK-KGDQJVGLSA-N
XLogP4.38
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate (CID 101045813) is benzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](OC2=CS(=O)c3ccccc3S(=O)C2)[C@H](OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is STXBZOSVXMEMAK-KGDQJVGLSA-N. The full InChI is InChI=1S/C28H27NO6S2/c30-28(34-18-22-11-5-2-6-12-22)29-15-24(33-17-21-9-3-1-4-10-21)25(16-29)35-23-19-36(31)26-13-7-8-14-27(26)37(32)20-23/h1-14,19,24-25H,15-18,20H2/t24-,25+,36?,37?/m1/s1.
What are the key properties of benzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate?
benzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 537.66 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-[(1,5-dioxo-2H-1λ4,5λ4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 101045813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).