(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H38N6O5S — CID 23869093

About (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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 23869093) has the molecular formula C33H38N6O5S and a molecular weight of 630.77 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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: 23869093
• Molecular Formula: C33H38N6O5S
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.26
• IUPAC Name: (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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(Cn1nnc2ccccc21)C(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@H]3CCC12S3
• InChI: InChI=1S/C33H38N6O5S/c1-4-17-36(21-39-25-10-8-7-9-24(25)34-35-39)32(43)29-33-16-15-26(45-33)27(28(33)31(42)38(29)19-20-40)30(41)37(18-5-2)22-11-13-23(14-12-22)44-6-3/h4-5,7-14,26-29,40H,1-2,6,15-21H2,3H3/t26-,27+,28-,29?,33?/m0/s1
• InChIKey: HQYXUVYPVFRIRW-FKRWQDFPSA-N
• XLogP: 3.10
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869093) is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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(Cn1nnc2ccccc21)C(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@H]3CCC12S3.

What is the InChIKey of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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 HQYXUVYPVFRIRW-FKRWQDFPSA-N. The full InChI is InChI=1S/C33H38N6O5S/c1-4-17-36(21-39-25-10-8-7-9-24(25)34-35-39)32(43)29-33-16-15-26(45-33)27(28(33)31(42)38(29)19-20-40)30(41)37(18-5-2)22-11-13-23(14-12-22)44-6-3/h4-5,7-14,26-29,40H,1-2,6,15-21H2,3H3/t26-,27+,28-,29?,33?/m0/s1.

What are the key properties of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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 630.77 g/mol, XLogP of 3.10, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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 23869093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).