(5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H44BrN3O5S — CID 23925658

About (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925658) has the molecular formula C33H44BrN3O5S and a molecular weight of 674.70 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925658
• Molecular Formula: C33H44BrN3O5S
• Molecular Weight: 674.70 g/mol
• Exact Mass: 673.22
• IUPAC Name: (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C3CCCCC3)C23CC(Br)[C@@H]1S3)c1ccc(OCC)cc1
• InChI: InChI=1S/C33H44BrN3O5S/c1-5-17-35(23-13-15-24(16-14-23)42-7-3)30(39)26-27-31(40)37(21(4)20-38)29(33(27)19-25(34)28(26)43-33)32(41)36(18-6-2)22-11-9-8-10-12-22/h5-6,13-16,21-22,25-29,38H,1-2,7-12,17-20H2,3-4H3/t21-,25?,26+,27+,28+,29?,33?/m1/s1
• InChIKey: VMACUZAEVKXRPN-KJPDETRVSA-N
• XLogP: 4.80
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.70
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925658) is (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C3CCCCC3)C23CC(Br)[C@@H]1S3)c1ccc(OCC)cc1.

What is the InChIKey of (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is VMACUZAEVKXRPN-KJPDETRVSA-N. The full InChI is InChI=1S/C33H44BrN3O5S/c1-5-17-35(23-13-15-24(16-14-23)42-7-3)30(39)26-27-31(40)37(21(4)20-38)29(33(27)19-25(34)28(26)43-33)32(41)36(18-6-2)22-11-9-8-10-12-22/h5-6,13-16,21-22,25-29,38H,1-2,7-12,17-20H2,3-4H3/t21-,25?,26+,27+,28+,29?,33?/m1/s1.

What are the key properties of (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 674.70 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).