(5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H45N3O6 — CID 23755360

IUPAC(5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)NC(C)(C)C)C34CC(C)[C@@]2(C)O4)cc1
InChIInChI=1S/C30H45N3O6/c1-9-17(3)21(16-34)33-24(26(36)32-28(5,6)7)30-15-18(4)29(8,39-30)22(23(30)27(33)37)25(35)31-19-11-13-20(14-12-19)38-10-2/h11-14,17-18,21-24,34H,9-10,15-16H2,1-8H3,(H,31,35)(H,32,36)/t17-,18?,21-,22-,23-,24?,29+,30?/m0/s1
InChIKeyCLZOFNOTPLKKEY-CJDORMBRSA-N
MW543.71 g/mol
LogP3.36
Rot. Bonds9

About (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23755360) has the molecular formula C30H45N3O6 and a molecular weight of 543.71 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23755360
Molecular FormulaC30H45N3O6
Molecular Weight543.71 g/mol
Exact Mass543.33
IUPAC Name(5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)NC(C)(C)C)C34CC(C)[C@@]2(C)O4)cc1
InChIInChI=1S/C30H45N3O6/c1-9-17(3)21(16-34)33-24(26(36)32-28(5,6)7)30-15-18(4)29(8,39-30)22(23(30)27(33)37)25(35)31-19-11-13-20(14-12-19)38-10-2/h11-14,17-18,21-24,34H,9-10,15-16H2,1-8H3,(H,31,35)(H,32,36)/t17-,18?,21-,22-,23-,24?,29+,30?/m0/s1
InChIKeyCLZOFNOTPLKKEY-CJDORMBRSA-N
XLogP3.36
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926555
(5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23842080
(5R,6R,7R)-2-N-tert-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924620
(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870229
(5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755445
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898290
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981995
ethyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866891
(5R,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813410
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840480
(5R,6R,7R)-6-N-benzyl-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982296
(5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755363

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23755360) is (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)NC(C)(C)C)C34CC(C)[C@@]2(C)O4)cc1.
What is the InChIKey of (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is CLZOFNOTPLKKEY-CJDORMBRSA-N. The full InChI is InChI=1S/C30H45N3O6/c1-9-17(3)21(16-34)33-24(26(36)32-28(5,6)7)30-15-18(4)29(8,39-30)22(23(30)27(33)37)25(35)31-19-11-13-20(14-12-19)38-10-2/h11-14,17-18,21-24,34H,9-10,15-16H2,1-8H3,(H,31,35)(H,32,36)/t17-,18?,21-,22-,23-,24?,29+,30?/m0/s1.
What are the key properties of (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 543.71 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23755360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).