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

C32H49N3O5 — CID 23924405

IUPAC(5R,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@]3(C)CCC12O3
InChIInChI=1S/C32H49N3O5/c1-29(2,3)21-30(4,5)34-27(38)25-32-17-16-31(6,40-32)23(26(37)33-20-22-14-10-9-11-15-22)24(32)28(39)35(25)18-12-7-8-13-19-36/h9-11,14-15,23-25,36H,7-8,12-13,16-21H2,1-6H3,(H,33,37)(H,34,38)/t23-,24+,25?,31+,32?/m1/s1
InChIKeyGZHLBOYVUAAHAB-BIMVKIMGSA-N
MW555.76 g/mol
LogP3.95
Rot. Bonds12

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

(5R,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23924405) has the molecular formula C32H49N3O5 and a molecular weight of 555.76 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-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,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23924405
Molecular FormulaC32H49N3O5
Molecular Weight555.76 g/mol
Exact Mass555.37
IUPAC Name(5R,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@]3(C)CCC12O3
InChIInChI=1S/C32H49N3O5/c1-29(2,3)21-30(4,5)34-27(38)25-32-17-16-31(6,40-32)23(26(37)33-20-22-14-10-9-11-15-22)24(32)28(39)35(25)18-12-7-8-13-19-36/h9-11,14-15,23-25,36H,7-8,12-13,16-21H2,1-6H3,(H,33,37)(H,34,38)/t23-,24+,25?,31+,32?/m1/s1
InChIKeyGZHLBOYVUAAHAB-BIMVKIMGSA-N
XLogP3.95
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.76
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5R,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-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-(5-hydroxypentyl)-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 23782542
(5R,6R,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924800
(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924401
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782543
(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)-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,6S,7S)-6-N-benzyl-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840012
(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,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)-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,6S,7S)-2-N-butyl-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868558
(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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-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,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23924405) is (5R,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-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,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-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,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC(C)(C)CC(C)(C)NC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@]3(C)CCC12O3.
What is the InChIKey of (5R,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is GZHLBOYVUAAHAB-BIMVKIMGSA-N. The full InChI is InChI=1S/C32H49N3O5/c1-29(2,3)21-30(4,5)34-27(38)25-32-17-16-31(6,40-32)23(26(37)33-20-22-14-10-9-11-15-22)24(32)28(39)35(25)18-12-7-8-13-19-36/h9-11,14-15,23-25,36H,7-8,12-13,16-21H2,1-6H3,(H,33,37)(H,34,38)/t23-,24+,25?,31+,32?/m1/s1.
What are the key properties of (5R,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-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 555.76 g/mol, XLogP of 3.95, 12 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-3-(6-hydroxyhexyl)-7-methyl-4-oxo-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 23924405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).