(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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

C32H45N3O5S — CID 23953062

About (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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 23953062) has the molecular formula C32H45N3O5S and a molecular weight of 583.80 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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: 23953062
• Molecular Formula: C32H45N3O5S
• Molecular Weight: 583.80 g/mol
• Exact Mass: 583.31
• IUPAC Name: (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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(CCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@]3(C)CCC12S3
• InChI: InChI=1S/C32H45N3O5S/c1-6-10-11-20-33(18-7-2)30(39)27-32-17-16-31(5,41-32)25(26(32)29(38)35(27)21-22-36)28(37)34(19-8-3)23-12-14-24(15-13-23)40-9-4/h7-8,12-15,25-27,36H,2-3,6,9-11,16-22H2,1,4-5H3/t25-,26-,27?,31+,32?/m0/s1
• InChIKey: GZVOMLRYBNPTIR-OFFCGTLFSA-N
• XLogP: 4.28
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.80
LogP ≤ 5	4.28
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,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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 23953062) is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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(CCO)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,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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 GZVOMLRYBNPTIR-OFFCGTLFSA-N. The full InChI is InChI=1S/C32H45N3O5S/c1-6-10-11-20-33(18-7-2)30(39)27-32-17-16-31(5,41-32)25(26(32)29(38)35(27)21-22-36)28(37)34(19-8-3)23-12-14-24(15-13-23)40-9-4/h7-8,12-15,25-27,36H,2-3,6,9-11,16-22H2,1,4-5H3/t25-,26-,27?,31+,32?/m0/s1.

What are the key properties of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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 583.80 g/mol, XLogP of 4.28, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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 23953062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).