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

C25H33N3O4 — CID 124766088

IUPAC(1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-(2-methylphenyl)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1ccccc1NC(=O)[C@H]1[C@H]2C(=O)N(CC(C)C)[C@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@H]1O3
InChIInChI=1S/C25H33N3O4/c1-14(2)13-28-20(22(30)27-24(4,5)6)25-12-11-17(32-25)18(19(25)23(28)31)21(29)26-16-10-8-7-9-15(16)3/h7-12,14,17-20H,13H2,1-6H3,(H,26,29)(H,27,30)/t17-,18-,19+,20-,25-/m1/s1
InChIKeySMHKVONVNIZTLM-FUQIYGJBSA-N
MW439.56 g/mol
LogP2.65
Rot. Bonds5

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

(1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-(2-methylphenyl)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 124766088) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-(2-methylphenyl)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-(2-methylphenyl)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID124766088
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name(1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-(2-methylphenyl)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1ccccc1NC(=O)[C@H]1[C@H]2C(=O)N(CC(C)C)[C@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@H]1O3
InChIInChI=1S/C25H33N3O4/c1-14(2)13-28-20(22(30)27-24(4,5)6)25-12-11-17(32-25)18(19(25)23(28)31)21(29)26-16-10-8-7-9-15(16)3/h7-12,14,17-20H,13H2,1-6H3,(H,26,29)(H,27,30)/t17-,18-,19+,20-,25-/m1/s1
InChIKeySMHKVONVNIZTLM-FUQIYGJBSA-N
XLogP2.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-N-tert-butyl-3-cyclopropyl-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 43814489
(1R,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110998
(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765247
(1R,2S,5R,6S,7R)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765985
(1R,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(5-methyl-1,2-oxazol-3-yl)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111520
(1R,2S,5S,6S,7R)-2-N-tert-butyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124764066
(1S,2S,5R,6S,7R)-2-N-cyclopentyl-3-cyclopropyl-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51687429
2-N-tert-butyl-3-(2-methoxyethyl)-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 43814862
(1S,2R,5S,6R,7R)-6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 11902787
(1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765872
(1R,2R,5S,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766329
(1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765839

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-(2-methylphenyl)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-(2-methylphenyl)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 124766088) is (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-(2-methylphenyl)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-(2-methylphenyl)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-(2-methylphenyl)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccccc1NC(=O)[C@H]1[C@H]2C(=O)N(CC(C)C)[C@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@H]1O3.
What is the InChIKey of (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-(2-methylphenyl)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is SMHKVONVNIZTLM-FUQIYGJBSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-14(2)13-28-20(22(30)27-24(4,5)6)25-12-11-17(32-25)18(19(25)23(28)31)21(29)26-16-10-8-7-9-15(16)3/h7-12,14,17-20H,13H2,1-6H3,(H,26,29)(H,27,30)/t17-,18-,19+,20-,25-/m1/s1.
What are the key properties of (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-(2-methylphenyl)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-(2-methylphenyl)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 439.56 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-(2-methylphenyl)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 124766088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).