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

C31H33Cl2N3O4 — CID 98363849

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

(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98363849) has the molecular formula C31H33Cl2N3O4 and a molecular weight of 582.53 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98363849
• Molecular Formula: C31H33Cl2N3O4
• Molecular Weight: 582.53 g/mol
• Exact Mass: 581.18
• IUPAC Name: (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C31H33Cl2N3O4/c1-18(19-9-5-3-6-10-19)36-26(28(38)34-20-11-7-4-8-12-20)31-16-15-30(2,40-31)24(25(31)29(36)39)27(37)35-21-13-14-22(32)23(33)17-21/h3,5-6,9-10,13-18,20,24-26H,4,7-8,11-12H2,1-2H3,(H,34,38)(H,35,37)/t18-,24+,25+,26+,30+,31+/m1/s1
• InChIKey: JYXYZSSHFLHZMH-JGJXOQRESA-N
• XLogP: 5.68
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.53
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98363849) is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1.

What is the InChIKey of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is JYXYZSSHFLHZMH-JGJXOQRESA-N. The full InChI is InChI=1S/C31H33Cl2N3O4/c1-18(19-9-5-3-6-10-19)36-26(28(38)34-20-11-7-4-8-12-20)31-16-15-30(2,40-31)24(25(31)29(36)39)27(37)35-21-13-14-22(32)23(33)17-21/h3,5-6,9-10,13-18,20,24-26H,4,7-8,11-12H2,1-2H3,(H,34,38)(H,35,37)/t18-,24+,25+,26+,30+,31+/m1/s1.

What are the key properties of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 582.53 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98363849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).