(1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H45N3O5 — CID 129435093

About (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435093) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129435093
• Molecular Formula: C32H45N3O5
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.34
• IUPAC Name: (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCOCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
• InChI: InChI=1S/C32H45N3O5/c1-6-39-18-8-17-35-28(30(37)34-24-10-7-9-20(4)21(24)5)32-16-15-25(40-32)26(27(32)31(35)38)29(36)33-23-13-11-22(12-14-23)19(2)3/h11-16,19-21,24-28H,6-10,17-18H2,1-5H3,(H,33,36)(H,34,37)/t20-,21+,24+,25+,26+,27+,28-,32-/m0/s1
• InChIKey: BGTDMMUTQZKTOT-JFIJJVSDSA-N
• XLogP: 4.27
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435093) is (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-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)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCOCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C(C)C)cc3)[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)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is BGTDMMUTQZKTOT-JFIJJVSDSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-6-39-18-8-17-35-28(30(37)34-24-10-7-9-20(4)21(24)5)32-16-15-25(40-32)26(27(32)31(35)38)29(36)33-23-13-11-22(12-14-23)19(2)3/h11-16,19-21,24-28H,6-10,17-18H2,1-5H3,(H,33,36)(H,34,37)/t20-,21+,24+,25+,26+,27+,28-,32-/m0/s1.

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

(1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 551.73 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).