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

C32H45N3O5S — CID 23953885

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

(5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-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 23953885) has the molecular formula C32H45N3O5S and a molecular weight of 583.80 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-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,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-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: 23953885
• Molecular Formula: C32H45N3O5S
• Molecular Weight: 583.80 g/mol
• Exact Mass: 583.31
• IUPAC Name: (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-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(CCCO)C(C(=O)N(CC=C)C(C)(C)C)C23S[C@@H]1CC3C)c1ccc(OCC)cc1
• InChI: InChI=1S/C32H45N3O5S/c1-8-16-33(22-12-14-23(15-13-22)40-10-3)28(37)25-24-20-21(4)32(41-24)26(25)29(38)34(18-11-19-36)27(32)30(39)35(17-9-2)31(5,6)7/h8-9,12-15,21,24-27,36H,1-2,10-11,16-20H2,3-7H3/t21?,24-,25+,26+,27?,32?/m1/s1
• InChIKey: QYLAZKZYBLJLHC-PIDAOQBBSA-N
• XLogP: 4.14
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.80
LogP ≤ 5	4.14
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)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-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,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953885) is (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-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,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-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,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-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(CCCO)C(C(=O)N(CC=C)C(C)(C)C)C23S[C@@H]1CC3C)c1ccc(OCC)cc1.

What is the InChIKey of (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-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 QYLAZKZYBLJLHC-PIDAOQBBSA-N. The full InChI is InChI=1S/C32H45N3O5S/c1-8-16-33(22-12-14-23(15-13-22)40-10-3)28(37)25-24-20-21(4)32(41-24)26(25)29(38)34(18-11-19-36)27(32)30(39)35(17-9-2)31(5,6)7/h8-9,12-15,21,24-27,36H,1-2,10-11,16-20H2,3-7H3/t21?,24-,25+,26+,27?,32?/m1/s1.

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

(5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-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 583.80 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-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 23953885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).