(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H44N4O5S — CID 23841759

About (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841759) has the molecular formula C32H44N4O5S and a molecular weight of 596.79 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841759
• Molecular Formula: C32H44N4O5S
• Molecular Weight: 596.79 g/mol
• Exact Mass: 596.30
• IUPAC Name: (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCN1CCOCC1)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@H]3CC(C)C12S3
• InChI: InChI=1S/C32H44N4O5S/c1-5-12-34(15-14-33-16-18-41-19-17-33)31(40)28-32-22(3)20-25(42-32)26(27(32)30(39)36(28)23(4)21-37)29(38)35(13-6-2)24-10-8-7-9-11-24/h5-11,22-23,25-28,37H,1-2,12-21H2,3-4H3/t22?,23-,25-,26+,27+,28?,32?/m1/s1
• InChIKey: GVINOOZSTCVGNY-QQHNUHHCSA-N
• XLogP: 2.27
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.79
LogP ≤ 5	2.27
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,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841759) is (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCN1CCOCC1)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@H]3CC(C)C12S3.

What is the InChIKey of (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is GVINOOZSTCVGNY-QQHNUHHCSA-N. The full InChI is InChI=1S/C32H44N4O5S/c1-5-12-34(15-14-33-16-18-41-19-17-33)31(40)28-32-22(3)20-25(42-32)26(27(32)30(39)36(28)23(4)21-37)29(38)35(13-6-2)24-10-8-7-9-11-24/h5-11,22-23,25-28,37H,1-2,12-21H2,3-4H3/t22?,23-,25-,26+,27+,28?,32?/m1/s1.

What are the key properties of (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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 596.79 g/mol, XLogP of 2.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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 23841759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).