(5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C26H37N3O5 — CID 23753232

IUPAC(5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCC(C)NC(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@]3(CC)CCC12O3
InChIInChI=1S/C26H37N3O5/c1-4-9-17(3)28-23(32)21-26-13-12-25(5-2,34-26)19(20(26)24(33)29(21)14-15-30)22(31)27-16-18-10-7-6-8-11-18/h6-8,10-11,17,19-21,30H,4-5,9,12-16H2,1-3H3,(H,27,31)(H,28,32)/t17?,19-,20+,21?,25+,26?/m1/s1
InChIKeyKJPQBEPMKFUTDU-GMDIDXFDSA-N
MW471.60 g/mol
LogP1.75
Rot. Bonds10

About (5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23753232) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23753232
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Name(5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCC(C)NC(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@]3(CC)CCC12O3
InChIInChI=1S/C26H37N3O5/c1-4-9-17(3)28-23(32)21-26-13-12-25(5-2,34-26)19(20(26)24(33)29(21)14-15-30)22(31)27-16-18-10-7-6-8-11-18/h6-8,10-11,17,19-21,30H,4-5,9,12-16H2,1-3H3,(H,27,31)(H,28,32)/t17?,19-,20+,21?,25+,26?/m1/s1
InChIKeyKJPQBEPMKFUTDU-GMDIDXFDSA-N
XLogP1.75
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6S,7S)-6-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753480
(5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782949
(5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980484
(5R,6R,7R)-6-N-benzyl-2-N-cyclohexyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952393
ethyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950351
(5R,6R,7R)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868936
(5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753485
(5R,6R,7R)-2-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896780
(5R,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980632
(5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924673
ethyl (5R,6R,7R)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838331
ethyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894550

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23753232) is (5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCC(C)NC(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@]3(CC)CCC12O3.
What is the InChIKey of (5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is KJPQBEPMKFUTDU-GMDIDXFDSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-4-9-17(3)28-23(32)21-26-13-12-25(5-2,34-26)19(20(26)24(33)29(21)14-15-30)22(31)27-16-18-10-7-6-8-11-18/h6-8,10-11,17,19-21,30H,4-5,9,12-16H2,1-3H3,(H,27,31)(H,28,32)/t17?,19-,20+,21?,25+,26?/m1/s1.
What are the key properties of (5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 471.60 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23753232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).