ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate

C25H30N2O4S — CID 51424328

IUPACethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate
SMILESCCOC(=O)CCCC[C@@H]1SC[C@@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C25H30N2O4S/c1-2-31-22(28)16-10-9-15-21-23(27-25(30)19-13-7-4-8-14-19)20(17-32-21)26-24(29)18-11-5-3-6-12-18/h3-8,11-14,20-21,23H,2,9-10,15-17H2,1H3,(H,26,29)(H,27,30)/t20-,21+,23-/m1/s1
InChIKeyHFZSWRHQZIOJPL-FUPPJEDESA-N
MW454.59 g/mol
LogP3.82
Rot. Bonds10

About ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate

ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate (PubChem CID 51424328) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate
PubChem CID51424328
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Nameethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate
SMILESCCOC(=O)CCCC[C@@H]1SC[C@@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C25H30N2O4S/c1-2-31-22(28)16-10-9-15-21-23(27-25(30)19-13-7-4-8-14-19)20(17-32-21)26-24(29)18-11-5-3-6-12-18/h3-8,11-14,20-21,23H,2,9-10,15-17H2,1H3,(H,26,29)(H,27,30)/t20-,21+,23-/m1/s1
InChIKeyHFZSWRHQZIOJPL-FUPPJEDESA-N
XLogP3.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(2S,3S,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 26413354
methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 124716300
methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate
CID 7452598
5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid
CID 26434661
methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate
CID 124766687
propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate
CID 648351
ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 75233807
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
ethyl 4-[(1R,2R,3S,6R,7R,8R,11E)-1,3-dibenzamido-2-hydroxy-11-hydroxyimino-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate
CID 124894156
ethyl (1S,2R,3S,5R)-2-benzamido-3,5-bis(2-phenylethyl)cyclopentane-1-carboxylate
CID 102202444
ethyl 5-phenylhex-5-enoate
CID 146276439
ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate
CID 10590631

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate?
The IUPAC name of ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate (CID 51424328) is ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate is CCOC(=O)CCCC[C@@H]1SC[C@@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate?
The InChIKey is HFZSWRHQZIOJPL-FUPPJEDESA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-2-31-22(28)16-10-9-15-21-23(27-25(30)19-13-7-4-8-14-19)20(17-32-21)26-24(29)18-11-5-3-6-12-18/h3-8,11-14,20-21,23H,2,9-10,15-17H2,1H3,(H,26,29)(H,27,30)/t20-,21+,23-/m1/s1.
What are the key properties of ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate?
ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate has a molecular weight of 454.59 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate is sourced from PubChem (CID 51424328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).