(5S,6S,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H41N3O5S — CID 23926031

About (5S,6S,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23926031) has the molecular formula C30H41N3O5S and a molecular weight of 555.74 g/mol. Its IUPAC name is (5S,6S,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23926031
• Molecular Formula: C30H41N3O5S
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.28
• IUPAC Name: (5S,6S,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23S[C@@H]1CC3C
• InChI: InChI=1S/C30H41N3O5S/c1-6-14-31(15-7-2)27(35)24-23-19-20(4)30(39-23)25(24)28(36)33(17-9-18-34)26(30)29(37)32(16-8-3)21-10-12-22(38-5)13-11-21/h6,8,10-13,20,23-26,34H,1,3,7,9,14-19H2,2,4-5H3/t20?,23-,24+,25+,26?,30?/m1/s1
• InChIKey: XPBVFWWSQJDYTB-DWMONZCPSA-N
• XLogP: 3.36
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
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 (5S,6S,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23926031) is (5S,6S,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23S[C@@H]1CC3C.

What is the InChIKey of (5S,6S,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is XPBVFWWSQJDYTB-DWMONZCPSA-N. The full InChI is InChI=1S/C30H41N3O5S/c1-6-14-31(15-7-2)27(35)24-23-19-20(4)30(39-23)25(24)28(36)33(17-9-18-34)26(30)29(37)32(16-8-3)21-10-12-22(38-5)13-11-21/h6,8,10-13,20,23-26,34H,1,3,7,9,14-19H2,2,4-5H3/t20?,23-,24+,25+,26?,30?/m1/s1.

What are the key properties of (5S,6S,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 555.74 g/mol, XLogP of 3.36, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23926031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).