(5R,6R,7R)-3-[(2S)-1-hydroxybutan-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

C27H47N3O5 — CID 23898564

IUPAC(5R,6R,7R)-3-[(2S)-1-hydroxybutan-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
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC(C)[C@@]1(C)O3
InChIInChI=1S/C27H47N3O5/c1-10-12-28-21(32)18-19-23(34)30(17(11-2)14-31)20(27(19)13-16(3)26(18,9)35-27)22(33)29-25(7,8)15-24(4,5)6/h16-20,31H,10-15H2,1-9H3,(H,28,32)(H,29,33)/t16?,17?,18-,19-,20?,26+,27?/m0/s1
InChIKeyAUANAXUHHJHUMD-NEXZCMGXSA-N
MW493.69 g/mol
LogP2.63
Rot. Bonds9

About (5R,6R,7R)-3-[(2S)-1-hydroxybutan-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

(5R,6R,7R)-3-[(2S)-1-hydroxybutan-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 (PubChem CID 23898564) has the molecular formula C27H47N3O5 and a molecular weight of 493.69 g/mol. Its IUPAC name is (5R,6R,7R)-3-[(2S)-1-hydroxybutan-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.

Molecular Properties

Compound Name(5R,6R,7R)-3-[(2S)-1-hydroxybutan-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
PubChem CID23898564
Molecular FormulaC27H47N3O5
Molecular Weight493.69 g/mol
Exact Mass493.35
IUPAC Name(5R,6R,7R)-3-[(2S)-1-hydroxybutan-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
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC(C)[C@@]1(C)O3
InChIInChI=1S/C27H47N3O5/c1-10-12-28-21(32)18-19-23(34)30(17(11-2)14-31)20(27(19)13-16(3)26(18,9)35-27)22(33)29-25(7,8)15-24(4,5)6/h16-20,31H,10-15H2,1-9H3,(H,28,32)(H,29,33)/t16?,17?,18-,19-,20?,26+,27?/m0/s1
InChIKeyAUANAXUHHJHUMD-NEXZCMGXSA-N
XLogP2.63
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6R,7R)-3-[(2S)-1-hydroxybutan-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 with MolForge

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Related Compounds

(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)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755470
(5R,6S,7S)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926287
(5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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 23952011
(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
(5R,6R,7R)-3-[(2R)-1-hydroxy-3-methylbutan-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 23755392
(5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23954103
(5R,6S,7S)-6-N-benzyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896520
(5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754185
(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813692
(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868660
(5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926366

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-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?
The IUPAC name of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-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 23898564) is (5R,6R,7R)-3-[(2S)-1-hydroxybutan-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.
What is the SMILES notation for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-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?
The canonical SMILES for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-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 is CCCNC(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC(C)[C@@]1(C)O3.
What is the InChIKey of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-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?
The InChIKey is AUANAXUHHJHUMD-NEXZCMGXSA-N. The full InChI is InChI=1S/C27H47N3O5/c1-10-12-28-21(32)18-19-23(34)30(17(11-2)14-31)20(27(19)13-16(3)26(18,9)35-27)22(33)29-25(7,8)15-24(4,5)6/h16-20,31H,10-15H2,1-9H3,(H,28,32)(H,29,33)/t16?,17?,18-,19-,20?,26+,27?/m0/s1.
What are the key properties of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-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?
(5R,6R,7R)-3-[(2S)-1-hydroxybutan-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 has a molecular weight of 493.69 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-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 is sourced from PubChem (CID 23898564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).