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

C34H41N3O6S — CID 23869255

About (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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 23869255) has the molecular formula C34H41N3O6S and a molecular weight of 619.78 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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: 23869255
• Molecular Formula: C34H41N3O6S
• Molecular Weight: 619.78 g/mol
• Exact Mass: 619.27
• IUPAC Name: (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@H]3CCC12S3)c1ccc(OC)cc1
• InChI: InChI=1S/C34H41N3O6S/c1-5-19-35(23-11-15-26(16-12-23)43-7-3)31(39)28-27-17-18-34(44-27)29(28)32(40)37(21-8-22-38)30(34)33(41)36(20-6-2)24-9-13-25(42-4)14-10-24/h5-6,9-16,27-30,38H,1-2,7-8,17-22H2,3-4H3/t27-,28+,29-,30?,34?/m0/s1
• InChIKey: ZGQCJXKUOZUPOS-JFSIGVLCSA-N
• XLogP: 4.31
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.78
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-N-(4-methoxyphenyl)-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)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869255) is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@H]3CCC12S3)c1ccc(OC)cc1.

What is the InChIKey of (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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 ZGQCJXKUOZUPOS-JFSIGVLCSA-N. The full InChI is InChI=1S/C34H41N3O6S/c1-5-19-35(23-11-15-26(16-12-23)43-7-3)31(39)28-27-17-18-34(44-27)29(28)32(40)37(21-8-22-38)30(34)33(41)36(20-6-2)24-9-13-25(42-4)14-10-24/h5-6,9-16,27-30,38H,1-2,7-8,17-22H2,3-4H3/t27-,28+,29-,30?,34?/m0/s1.

What are the key properties of (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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 619.78 g/mol, XLogP of 4.31, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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 23869255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).