(5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C30H35N3O4S — CID 87049093

About (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049093) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87049093
• Molecular Formula: C30H35N3O4S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.23
• IUPAC Name: (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1cccc(NC(=O)C2[C@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(Cc3cccs3)C(=O)[C@@H]24)c1
• InChI: InChI=1S/C30H35N3O4S/c1-17-7-4-9-20(15-17)31-27(34)24-23-12-13-30(37-23)25(24)29(36)33(16-21-10-6-14-38-21)26(30)28(35)32-22-11-5-8-18(2)19(22)3/h4,6-7,9-10,12-15,18-19,22-26H,5,8,11,16H2,1-3H3,(H,31,34)(H,32,35)/t18?,19?,22?,23-,24?,25-,26?,30?/m1/s1
• InChIKey: LPPDHZMTCHMXAH-QEFOLOLRSA-N
• XLogP: 4.29
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049093) is (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-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-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cccc(NC(=O)C2[C@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(Cc3cccs3)C(=O)[C@@H]24)c1.

What is the InChIKey of (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is LPPDHZMTCHMXAH-QEFOLOLRSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-17-7-4-9-20(15-17)31-27(34)24-23-12-13-30(37-23)25(24)29(36)33(16-21-10-6-14-38-21)26(30)28(35)32-22-11-5-8-18(2)19(22)3/h4,6-7,9-10,12-15,18-19,22-26H,5,8,11,16H2,1-3H3,(H,31,34)(H,32,35)/t18?,19?,22?,23-,24?,25-,26?,30?/m1/s1.

What are the key properties of (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 533.69 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).