(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

C24H34N4O5 — CID 51668423

IUPAC(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
SMILESCc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1
InChIInChI=1S/C24H34N4O5/c1-13(2)8-11-28-18(20(30)26-22(4,5)6)24-10-9-23(7,33-24)16(17(24)21(28)31)19(29)25-15-12-14(3)32-27-15/h9-10,12-13,16-18H,8,11H2,1-7H3,(H,26,30)(H,25,27,29)/t16-,17+,18+,23-,24+/m0/s1
InChIKeyZHPYJZZZKXKBRN-VXIUXGJPSA-N
MW458.56 g/mol
LogP2.42
Rot. Bonds6

About (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

(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 (PubChem CID 51668423) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51668423
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name(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
SMILESCc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1
InChIInChI=1S/C24H34N4O5/c1-13(2)8-11-28-18(20(30)26-22(4,5)6)24-10-9-23(7,33-24)16(17(24)21(28)31)19(29)25-15-12-14(3)32-27-15/h9-10,12-13,16-18H,8,11H2,1-7H3,(H,26,30)(H,25,27,29)/t16-,17+,18+,23-,24+/m0/s1
InChIKeyZHPYJZZZKXKBRN-VXIUXGJPSA-N
XLogP2.42
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,5S,6R,7S)-2-N-tert-butyl-3-[(2-fluorophenyl)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 51668437
(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
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
2-N-tert-butyl-3-(4-cyclohexylphenyl)-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 3220147
(1S,2S,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-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 124766117
(1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-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 100828308
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,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,2R,5S,6R,7R)-2-N-tert-butyl-3-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100828776
2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220129

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1.
What is the InChIKey of (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?
The InChIKey is ZHPYJZZZKXKBRN-VXIUXGJPSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-13(2)8-11-28-18(20(30)26-22(4,5)6)24-10-9-23(7,33-24)16(17(24)21(28)31)19(29)25-15-12-14(3)32-27-15/h9-10,12-13,16-18H,8,11H2,1-7H3,(H,26,30)(H,25,27,29)/t16-,17+,18+,23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.56 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51668423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).