(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

C21H28N4O5 — CID 124764066

IUPAC(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
SMILESCc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(C(C)C)[C@@H]4C(=O)NC(C)(C)C)no1
InChIInChI=1S/C21H28N4O5/c1-10(2)25-16(18(27)23-20(4,5)6)21-8-7-12(29-21)14(15(21)19(25)28)17(26)22-13-9-11(3)30-24-13/h7-10,12,14-16H,1-6H3,(H,23,27)(H,22,24,26)/t12-,14-,15-,16-,21-/m1/s1
InChIKeyPFWCOCMEUJBCOB-HBDWRVMESA-N
MW416.48 g/mol
LogP1.40
Rot. Bonds4

About (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

(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 (PubChem CID 124764066) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124764066
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name(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
SMILESCc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(C(C)C)[C@@H]4C(=O)NC(C)(C)C)no1
InChIInChI=1S/C21H28N4O5/c1-10(2)25-16(18(27)23-20(4,5)6)21-8-7-12(29-21)14(15(21)19(25)28)17(26)22-13-9-11(3)30-24-13/h7-10,12,14-16H,1-6H3,(H,23,27)(H,22,24,26)/t12-,14-,15-,16-,21-/m1/s1
InChIKeyPFWCOCMEUJBCOB-HBDWRVMESA-N
XLogP1.40
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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,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
(1R,2S,5S,6R,7S)-2-N-tert-butyl-7-methyl-3-(3-methylbutyl)-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 51668423
(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,6R,7R)-2-N-tert-butyl-3-[(4-chlorophenyl)methyl]-7-methyl-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 124766223
(1R,2S,5R,6R,7S)-2-N-tert-butyl-3-[(4-chlorophenyl)methyl]-7-methyl-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 51668459
(5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049444
(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
(1R,2R,5S,6R,7R)-2-N-tert-butyl-3-(3-fluorophenyl)-7-methyl-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 100828206
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(C(C)C)[C@@H]4C(=O)NC(C)(C)C)no1.
What is the InChIKey of (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?
The InChIKey is PFWCOCMEUJBCOB-HBDWRVMESA-N. The full InChI is InChI=1S/C21H28N4O5/c1-10(2)25-16(18(27)23-20(4,5)6)21-8-7-12(29-21)14(15(21)19(25)28)17(26)22-13-9-11(3)30-24-13/h7-10,12,14-16H,1-6H3,(H,23,27)(H,22,24,26)/t12-,14-,15-,16-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.48 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124764066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).