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

C33H40N4O5 — CID 98180301

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

(1S,2R,5R,6R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98180301) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98180301
• Molecular Formula: C33H40N4O5
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.30
• IUPAC Name: (1S,2R,5R,6R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCN(C)Cc2ccccc2)[C@H]4C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C33H40N4O5/c1-36(21-22-9-5-3-6-10-22)19-20-37-29(31(39)35-23-11-7-4-8-12-23)33-18-17-26(42-33)27(28(33)32(37)40)30(38)34-24-13-15-25(41-2)16-14-24/h3,5-6,9-10,13-18,23,26-29H,4,7-8,11-12,19-21H2,1-2H3,(H,34,38)(H,35,39)/t26-,27-,28-,29-,33-/m0/s1
• InChIKey: JUXGBGMPQWLDDS-WMCQFGFVSA-N
• XLogP: 3.37
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98180301) is (1S,2R,5R,6R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-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,5R,6R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCN(C)Cc2ccccc2)[C@H]4C(=O)NC2CCCCC2)cc1.

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

The InChIKey is JUXGBGMPQWLDDS-WMCQFGFVSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-36(21-22-9-5-3-6-10-22)19-20-37-29(31(39)35-23-11-7-4-8-12-23)33-18-17-26(42-33)27(28(33)32(37)40)30(38)34-24-13-15-25(41-2)16-14-24/h3,5-6,9-10,13-18,23,26-29H,4,7-8,11-12,19-21H2,1-2H3,(H,34,38)(H,35,39)/t26-,27-,28-,29-,33-/m0/s1.

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

(1S,2R,5R,6R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 572.71 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98180301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).