(5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H37N3O4S — CID 23896930

About (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23896930) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-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)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23896930
• Molecular Formula: C28H37N3O4S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.25
• IUPAC Name: (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-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(CCO)C(C(=O)N(CC=C)C(C)C)C23CC[C@]1(C)S3)c1ccccc1
• InChI: InChI=1S/C28H37N3O4S/c1-6-15-29(19(3)4)26(35)23-28-14-13-27(5,36-28)21(22(28)25(34)31(23)17-18-32)24(33)30(16-7-2)20-11-9-8-10-12-20/h6-12,19,21-23,32H,1-2,13-18H2,3-5H3/t21-,22+,23?,27+,28?/m1/s1
• InChIKey: GBGXRBMVDUZFDG-YWLJYNQQSA-N
• XLogP: 3.10
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-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)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23896930) is (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-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)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-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)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-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(CCO)C(C(=O)N(CC=C)C(C)C)C23CC[C@]1(C)S3)c1ccccc1.

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

The InChIKey is GBGXRBMVDUZFDG-YWLJYNQQSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-6-15-29(19(3)4)26(35)23-28-14-13-27(5,36-28)21(22(28)25(34)31(23)17-18-32)24(33)30(16-7-2)20-11-9-8-10-12-20/h6-12,19,21-23,32H,1-2,13-18H2,3-5H3/t21-,22+,23?,27+,28?/m1/s1.

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

(5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-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 511.69 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-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 23896930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).