(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H41N3O6 — CID 23811408

IUPAC(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@H]1[C@H]2C(=O)N(C(CO)CC(C)C)C(C(=O)Nc3ccc(OC)cc3)C23CC[C@]1(CC)O3
InChIInChI=1S/C28H41N3O6/c1-6-14-29-24(33)21-22-26(35)31(19(16-32)15-17(3)4)23(28(22)13-12-27(21,7-2)37-28)25(34)30-18-8-10-20(36-5)11-9-18/h8-11,17,19,21-23,32H,6-7,12-16H2,1-5H3,(H,29,33)(H,30,34)/t19?,21-,22+,23?,27+,28?/m1/s1
InChIKeyOEHQERMMCGWISY-QIELOEHXSA-N
MW515.65 g/mol
LogP2.72
Rot. Bonds11

About (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23811408) has the molecular formula C28H41N3O6 and a molecular weight of 515.65 g/mol. Its IUPAC name is (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23811408
Molecular FormulaC28H41N3O6
Molecular Weight515.65 g/mol
Exact Mass515.30
IUPAC Name(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@H]1[C@H]2C(=O)N(C(CO)CC(C)C)C(C(=O)Nc3ccc(OC)cc3)C23CC[C@]1(CC)O3
InChIInChI=1S/C28H41N3O6/c1-6-14-29-24(33)21-22-26(35)31(19(16-32)15-17(3)4)23(28(22)13-12-27(21,7-2)37-28)25(34)30-18-8-10-20(36-5)11-9-18/h8-11,17,19,21-23,32H,6-7,12-16H2,1-5H3,(H,29,33)(H,30,34)/t19?,21-,22+,23?,27+,28?/m1/s1
InChIKeyOEHQERMMCGWISY-QIELOEHXSA-N
XLogP2.72
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811801
(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782412
ethyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950423
(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868787
(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811739
(5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753713
(5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896646
(5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-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 23753717
(5R,6S,7S)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924225
(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782409
(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782435
(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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23811408) is (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@H]1[C@H]2C(=O)N(C(CO)CC(C)C)C(C(=O)Nc3ccc(OC)cc3)C23CC[C@]1(CC)O3.
What is the InChIKey of (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is OEHQERMMCGWISY-QIELOEHXSA-N. The full InChI is InChI=1S/C28H41N3O6/c1-6-14-29-24(33)21-22-26(35)31(19(16-32)15-17(3)4)23(28(22)13-12-27(21,7-2)37-28)25(34)30-18-8-10-20(36-5)11-9-18/h8-11,17,19,21-23,32H,6-7,12-16H2,1-5H3,(H,29,33)(H,30,34)/t19?,21-,22+,23?,27+,28?/m1/s1.
What are the key properties of (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 515.65 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23811408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).