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

C26H33N3O4S — CID 100622780

IUPAC(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C26H33N3O4S/c1-3-14-29-22(24(31)27-16-8-5-4-6-9-16)26-13-12-19(33-26)20(21(26)25(29)32)23(30)28-17-10-7-11-18(15-17)34-2/h7,10-13,15-16,19-22H,3-6,8-9,14H2,1-2H3,(H,27,31)(H,28,30)/t19-,20-,21-,22-,26+/m1/s1
InChIKeyHSBJQRJUDIKGQN-OLROQXJNSA-N
MW483.63 g/mol
LogP3.36
Rot. Bonds7

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

(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100622780) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID100622780
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C26H33N3O4S/c1-3-14-29-22(24(31)27-16-8-5-4-6-9-16)26-13-12-19(33-26)20(21(26)25(29)32)23(30)28-17-10-7-11-18(15-17)34-2/h7,10-13,15-16,19-22H,3-6,8-9,14H2,1-2H3,(H,27,31)(H,28,30)/t19-,20-,21-,22-,26+/m1/s1
InChIKeyHSBJQRJUDIKGQN-OLROQXJNSA-N
XLogP3.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181408
2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4196131
(5S,7R)-2-N-cyclohexyl-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049572
2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421520
(1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181309
(5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049562
3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3315508
(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100610323
(1R,2S,5S,6S,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181395
(1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99768355
(1R,2R,5S,6S,7R)-3-[3-[benzyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99749182
(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181360

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100622780) is (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1.
What is the InChIKey of (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is HSBJQRJUDIKGQN-OLROQXJNSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-3-14-29-22(24(31)27-16-8-5-4-6-9-16)26-13-12-19(33-26)20(21(26)25(29)32)23(30)28-17-10-7-11-18(15-17)34-2/h7,10-13,15-16,19-22H,3-6,8-9,14H2,1-2H3,(H,27,31)(H,28,30)/t19-,20-,21-,22-,26+/m1/s1.
What are the key properties of (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 483.63 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 100622780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).