(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C26H39N3O5 — CID 124766301

IUPAC(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1N(C[C@@H]2CCCO2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]21O3
InChIInChI=1S/C26H39N3O5/c1-24(2,3)28-22(31)20-26-13-12-25(4,34-26)18(21(30)27-16-9-6-5-7-10-16)19(26)23(32)29(20)15-17-11-8-14-33-17/h12-13,16-20H,5-11,14-15H2,1-4H3,(H,27,30)(H,28,31)/t17-,18+,19-,20-,25+,26-/m0/s1
InChIKeyXJHDHLKROSRYRF-OJOAZYHRSA-N
MW473.61 g/mol
LogP2.07
Rot. Bonds5

About (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 124766301) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID124766301
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1N(C[C@@H]2CCCO2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]21O3
InChIInChI=1S/C26H39N3O5/c1-24(2,3)28-22(31)20-26-13-12-25(4,34-26)18(21(30)27-16-9-6-5-7-10-16)19(26)23(32)29(20)15-17-11-8-14-33-17/h12-13,16-20H,5-11,14-15H2,1-4H3,(H,27,30)(H,28,31)/t17-,18+,19-,20-,25+,26-/m0/s1
InChIKeyXJHDHLKROSRYRF-OJOAZYHRSA-N
XLogP2.07
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765612
(1R,2R,5R,6S,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765611
2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220081
(1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435880
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100635213
(1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110889
(1S,2S,5R,6R,7R)-2-N,6-N-dicyclopentyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765297
(1R,2S,5R,6S,7R)-3-tert-butyl-2-N,6-N-dicyclopentyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110811
(1R,2S,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110865
(1R,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766268
(1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-(2-methoxyethyl)-7-methyl-6-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766264
2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220093

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 124766301) is (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)(C)NC(=O)[C@@H]1N(C[C@@H]2CCCO2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]21O3.
What is the InChIKey of (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is XJHDHLKROSRYRF-OJOAZYHRSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-24(2,3)28-22(31)20-26-13-12-25(4,34-26)18(21(30)27-16-9-6-5-7-10-16)19(26)23(32)29(20)15-17-11-8-14-33-17/h12-13,16-20H,5-11,14-15H2,1-4H3,(H,27,30)(H,28,31)/t17-,18+,19-,20-,25+,26-/m0/s1.
What are the key properties of (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 473.61 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 124766301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).