(5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-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 23812116

About (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-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,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-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 23812116) has the molecular formula C32H44N4O5S and a molecular weight of 596.79 g/mol. Its IUPAC name is (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-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,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-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: 23812116
• Molecular Formula: C32H44N4O5S
• Molecular Weight: 596.79 g/mol
• Exact Mass: 596.30
• IUPAC Name: (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-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@]3(C)CCC12S3
• InChI: InChI=1S/C32H44N4O5S/c1-5-14-34(17-16-33-18-20-41-21-19-33)30(40)27-32-13-12-31(4,42-32)25(26(32)29(39)36(27)23(3)22-37)28(38)35(15-6-2)24-10-8-7-9-11-24/h5-11,23,25-27,37H,1-2,12-22H2,3-4H3/t23-,25-,26+,27?,31+,32?/m1/s1
• InChIKey: QQEMVWQLASVGAH-XJSVKQIYSA-N
• XLogP: 2.41
• 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	2.41
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)-3-[(2R)-1-hydroxypropan-2-yl]-7-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,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-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 23812116) is (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-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,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-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,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-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@]3(C)CCC12S3.

What is the InChIKey of (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-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 QQEMVWQLASVGAH-XJSVKQIYSA-N. The full InChI is InChI=1S/C32H44N4O5S/c1-5-14-34(17-16-33-18-20-41-21-19-33)30(40)27-32-13-12-31(4,42-32)25(26(32)29(39)36(27)23(3)22-37)28(38)35(15-6-2)24-10-8-7-9-11-24/h5-11,23,25-27,37H,1-2,12-22H2,3-4H3/t23-,25-,26+,27?,31+,32?/m1/s1.

What are the key properties of (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-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,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-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 2.41, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-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 23812116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).