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

C29H33N3O6S2 — CID 124894156

IUPACethyl 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
SMILESCCOC(=O)CCC[C@H]1[C@H]2SC[C@@H](NC(=O)c3ccccc3)[C@@]2(O)[C@@]2(NC(=O)c3ccccc3)CS[C@H]1/C2=N/O
InChIInChI=1S/C29H33N3O6S2/c1-2-38-22(33)15-9-14-20-23-24(32-37)28(17-40-23,31-27(35)19-12-7-4-8-13-19)29(36)21(16-39-25(20)29)30-26(34)18-10-5-3-6-11-18/h3-8,10-13,20-21,23,25,36-37H,2,9,14-17H2,1H3,(H,30,34)(H,31,35)/b32-24-/t20-,21-,23-,25-,28-,29+/m1/s1
InChIKeyDBWVBLINPCKLCP-UWAIYCGRSA-N
MW583.73 g/mol
LogP3.11
Rot. Bonds9

About 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

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 (PubChem CID 124894156) has the molecular formula C29H33N3O6S2 and a molecular weight of 583.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID124894156
Molecular FormulaC29H33N3O6S2
Molecular Weight583.73 g/mol
Exact Mass583.18
IUPAC Nameethyl 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
SMILESCCOC(=O)CCC[C@H]1[C@H]2SC[C@@H](NC(=O)c3ccccc3)[C@@]2(O)[C@@]2(NC(=O)c3ccccc3)CS[C@H]1/C2=N/O
InChIInChI=1S/C29H33N3O6S2/c1-2-38-22(33)15-9-14-20-23-24(32-37)28(17-40-23,31-27(35)19-12-7-4-8-13-19)29(36)21(16-39-25(20)29)30-26(34)18-10-5-3-6-11-18/h3-8,10-13,20-21,23,25,36-37H,2,9,14-17H2,1H3,(H,30,34)(H,31,35)/b32-24-/t20-,21-,23-,25-,28-,29+/m1/s1
InChIKeyDBWVBLINPCKLCP-UWAIYCGRSA-N
XLogP3.11
TPSA137.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate
CID 163026505
ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate
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methyl 5-[(2S,3S,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
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methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
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ethyl 5-phenylhex-5-enoate
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methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate
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ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate
CID 9087779
ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate
CID 37254949
ethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate
CID 71344596
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCC[C@H]1[C@H]2SC[C@@H](NC(=O)c3ccccc3)[C@@]2(O)[C@@]2(NC(=O)c3ccccc3)CS[C@H]1/C2=N/O.
What is the InChIKey of 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?
The InChIKey is DBWVBLINPCKLCP-UWAIYCGRSA-N. The full InChI is InChI=1S/C29H33N3O6S2/c1-2-38-22(33)15-9-14-20-23-24(32-37)28(17-40-23,31-27(35)19-12-7-4-8-13-19)29(36)21(16-39-25(20)29)30-26(34)18-10-5-3-6-11-18/h3-8,10-13,20-21,23,25,36-37H,2,9,14-17H2,1H3,(H,30,34)(H,31,35)/b32-24-/t20-,21-,23-,25-,28-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 583.73 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124894156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).