(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H47N3O5S — CID 23841017

About (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841017) has the molecular formula C33H47N3O5S and a molecular weight of 597.82 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-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)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841017
• Molecular Formula: C33H47N3O5S
• Molecular Weight: 597.82 g/mol
• Exact Mass: 597.32
• IUPAC Name: (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCCCC)C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(C)CCC12S3
• InChI: InChI=1S/C33H47N3O5S/c1-6-10-11-21-34(19-7-2)31(40)28-33-18-17-32(5,42-33)26(27(33)30(39)36(28)22-12-23-37)29(38)35(20-8-3)24-13-15-25(16-14-24)41-9-4/h7-8,13-16,26-28,37H,2-3,6,9-12,17-23H2,1,4-5H3/t26-,27+,28?,32+,33?/m1/s1
• InChIKey: AYGZRSDVJDLQEW-SUBYTZRVSA-N
• XLogP: 4.67
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.82
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-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)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841017) is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-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)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-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)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCCC)C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(C)CCC12S3.

What is the InChIKey of (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is AYGZRSDVJDLQEW-SUBYTZRVSA-N. The full InChI is InChI=1S/C33H47N3O5S/c1-6-10-11-21-34(19-7-2)31(40)28-33-18-17-32(5,42-33)26(27(33)30(39)36(28)22-12-23-37)29(38)35(20-8-3)24-13-15-25(16-14-24)41-9-4/h7-8,13-16,26-28,37H,2-3,6,9-12,17-23H2,1,4-5H3/t26-,27+,28?,32+,33?/m1/s1.

What are the key properties of (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-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 597.82 g/mol, XLogP of 4.67, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-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 23841017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).