(1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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

C21H26N4O5 — CID 124764016

IUPAC(1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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
SMILESCc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(C4CC4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@H]2O4)no1
InChIInChI=1S/C21H26N4O5/c1-10-9-13(24-30-10)22-17(26)14-12-7-8-21(29-12)15(14)19(28)25(11-5-6-11)16(21)18(27)23-20(2,3)4/h7-9,11-12,14-16H,5-6H2,1-4H3,(H,23,27)(H,22,24,26)/t12-,14-,15+,16-,21-/m1/s1
InChIKeyPAKNSOKCSUMLET-RFYZERNVSA-N
MW414.46 g/mol
LogP1.15
Rot. Bonds4

About (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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

(1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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 (PubChem CID 124764016) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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.

Molecular Properties

Compound Name(1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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
PubChem CID124764016
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name(1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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
SMILESCc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(C4CC4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@H]2O4)no1
InChIInChI=1S/C21H26N4O5/c1-10-9-13(24-30-10)22-17(26)14-12-7-8-21(29-12)15(14)19(28)25(11-5-6-11)16(21)18(27)23-20(2,3)4/h7-9,11-12,14-16H,5-6H2,1-4H3,(H,23,27)(H,22,24,26)/t12-,14-,15+,16-,21-/m1/s1
InChIKeyPAKNSOKCSUMLET-RFYZERNVSA-N
XLogP1.15
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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 with MolForge

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Related Compounds

(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
(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
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
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,5R,6R,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 25413460
(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,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
(1S,2S,5R,6R,7R)-2-N,6-N-dicyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 25413457
(1S,2S,5S,6R,7R)-2-N-cyclohexyl-6-N,3-dicyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 6986444
(1R,2R,5S,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124764305
(1R,2R,5R,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124764304
(1S,2S,5R,6S,7R)-2-N,6-N,3-tricyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51686796

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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?
The IUPAC name of (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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 124764016) is (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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.
What is the SMILES notation for (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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?
The canonical SMILES for (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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 is Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(C4CC4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@H]2O4)no1.
What is the InChIKey of (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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?
The InChIKey is PAKNSOKCSUMLET-RFYZERNVSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-10-9-13(24-30-10)22-17(26)14-12-7-8-21(29-12)15(14)19(28)25(11-5-6-11)16(21)18(27)23-20(2,3)4/h7-9,11-12,14-16H,5-6H2,1-4H3,(H,23,27)(H,22,24,26)/t12-,14-,15+,16-,21-/m1/s1.
What are the key properties of (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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?
(1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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 has a molecular weight of 414.46 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-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 is sourced from PubChem (CID 124764016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).