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

C29H38ClN3O4 — CID 129436984

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

(1S,2R,5S,6S,7R)-3-[(2S)-butan-2-yl]-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436984) has the molecular formula C29H38ClN3O4 and a molecular weight of 528.09 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-3-[(2S)-butan-2-yl]-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5S,6S,7R)-3-[(2S)-butan-2-yl]-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129436984
• Molecular Formula: C29H38ClN3O4
• Molecular Weight: 528.09 g/mol
• Exact Mass: 527.26
• IUPAC Name: (1S,2R,5S,6S,7R)-3-[(2S)-butan-2-yl]-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC[C@H](C)N1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)c(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
• InChI: InChI=1S/C29H38ClN3O4/c1-6-17(4)33-25(27(35)32-21-9-7-8-15(2)18(21)5)29-13-12-22(37-29)23(24(29)28(33)36)26(34)31-19-11-10-16(3)20(30)14-19/h10-15,17-18,21-25H,6-9H2,1-5H3,(H,31,34)(H,32,35)/t15-,17-,18+,21+,22+,23+,24+,25-,29-/m0/s1
• InChIKey: VADMAZHKZYJFJL-CGPOINBQSA-N
• XLogP: 4.48
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.09
LogP ≤ 5	4.48
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,5S,6S,7R)-3-[(2S)-butan-2-yl]-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5S,6S,7R)-3-[(2S)-butan-2-yl]-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436984) is (1S,2R,5S,6S,7R)-3-[(2S)-butan-2-yl]-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2R,5S,6S,7R)-3-[(2S)-butan-2-yl]-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5S,6S,7R)-3-[(2S)-butan-2-yl]-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-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)c(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C.

What is the InChIKey of (1S,2R,5S,6S,7R)-3-[(2S)-butan-2-yl]-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is VADMAZHKZYJFJL-CGPOINBQSA-N. The full InChI is InChI=1S/C29H38ClN3O4/c1-6-17(4)33-25(27(35)32-21-9-7-8-15(2)18(21)5)29-13-12-22(37-29)23(24(29)28(33)36)26(34)31-19-11-10-16(3)20(30)14-19/h10-15,17-18,21-25H,6-9H2,1-5H3,(H,31,34)(H,32,35)/t15-,17-,18+,21+,22+,23+,24+,25-,29-/m0/s1.

What are the key properties of (1S,2R,5S,6S,7R)-3-[(2S)-butan-2-yl]-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2R,5S,6S,7R)-3-[(2S)-butan-2-yl]-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 528.09 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6S,7R)-3-[(2S)-butan-2-yl]-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).