(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

About (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

(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 (PubChem CID 87049572) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	87049572
Molecular Formula	C28H37N3O4S
Molecular Weight	511.69 g/mol
Exact Mass	511.25
IUPAC Name	(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
SMILES	CSc1cccc(NC(=O)C2[C@H]3C=CC4(O3)C(C(=O)NC3CCCCC3)N(CCC(C)C)C(=O)[C@@H]24)c1
InChI	InChI=1S/C28H37N3O4S/c1-17(2)13-15-31-24(26(33)29-18-8-5-4-6-9-18)28-14-12-21(35-28)22(23(28)27(31)34)25(32)30-19-10-7-11-20(16-19)36-3/h7,10-12,14,16-18,21-24H,4-6,8-9,13,15H2,1-3H3,(H,29,33)(H,30,32)/t21-,22?,23-,24?,28?/m1/s1
InChIKey	MSFBAVOFVSQRCI-REORUOTHSA-N
XLogP	3.99
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CSc1cccc(NC(=O)C2[C@H]3C=CC4(O3)C(C(=O)NC3CCCCC3)N(CCC(C)C)C(=O)[C@@H]24)c1.

What is the InChIKey of (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?

The InChIKey is MSFBAVOFVSQRCI-REORUOTHSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-17(2)13-15-31-24(26(33)29-18-8-5-4-6-9-18)28-14-12-21(35-28)22(23(28)27(31)34)25(32)30-19-10-7-11-20(16-19)36-3/h7,10-12,14,16-18,21-24H,4-6,8-9,13,15H2,1-3H3,(H,29,33)(H,30,32)/t21-,22?,23-,24?,28?/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 511.69 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 87049572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).