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

C27H35N3O4 — CID 93155923

IUPAC(1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC[C@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C27H35N3O4/c1-4-17(3)30-23(25(32)29-18-8-6-5-7-9-18)27-15-14-20(34-27)21(22(27)26(30)33)24(31)28-19-12-10-16(2)11-13-19/h10-15,17-18,20-23H,4-9H2,1-3H3,(H,28,31)(H,29,32)/t17-,20+,21-,22+,23+,27-/m0/s1
InChIKeyPEGONRXGSQLLDS-CMICVDDASA-N
MW465.59 g/mol
LogP3.33
Rot. Bonds6

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

(1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 93155923) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is (1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID93155923
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name(1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC[C@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C27H35N3O4/c1-4-17(3)30-23(25(32)29-18-8-6-5-7-9-18)27-15-14-20(34-27)21(22(27)26(30)33)24(31)28-19-12-10-16(2)11-13-19/h10-15,17-18,20-23H,4-9H2,1-3H3,(H,28,31)(H,29,32)/t17-,20+,21-,22+,23+,27-/m0/s1
InChIKeyPEGONRXGSQLLDS-CMICVDDASA-N
XLogP3.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-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

(5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049308
(1S,5S,7R)-3-butan-2-yl-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 164632083
(1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435244
(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,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100625945
(5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049658
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155927
(1R,2R,5S,6S,7R)-2-N-cyclohexyl-3-(3-methylbutyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756500
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181608
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-(3-ethoxypropyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155935
2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421545
(1R,2S,5S,6R,7R)-2-N-cyclohexyl-4-oxo-3-[(1R)-1-phenylethyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436599

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 93155923) is (1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC[C@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1.
What is the InChIKey of (1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is PEGONRXGSQLLDS-CMICVDDASA-N. The full InChI is InChI=1S/C27H35N3O4/c1-4-17(3)30-23(25(32)29-18-8-6-5-7-9-18)27-15-14-20(34-27)21(22(27)26(30)33)24(31)28-19-12-10-16(2)11-13-19/h10-15,17-18,20-23H,4-9H2,1-3H3,(H,28,31)(H,29,32)/t17-,20+,21-,22+,23+,27-/m0/s1.
What are the key properties of (1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 465.59 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 93155923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).