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

C36H52N4O5S — CID 23952814

About (5S,6R,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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 23952814) has the molecular formula C36H52N4O5S and a molecular weight of 652.90 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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: 23952814
• Molecular Formula: C36H52N4O5S
• Molecular Weight: 652.90 g/mol
• Exact Mass: 652.37
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@]3(C)CCC12S3
• InChI: InChI=1S/C36H52N4O5S/c1-6-16-38(19-18-37-20-22-45-23-21-37)34(44)31-36-15-14-35(5,46-36)29(30(36)33(43)40(31)28(25-41)26(4)8-3)32(42)39(17-7-2)24-27-12-10-9-11-13-27/h6-7,9-13,26,28-31,41H,1-2,8,14-25H2,3-5H3/t26-,28-,29+,30-,31?,35-,36?/m0/s1
• InChIKey: NTQNWKQPDJVVDH-ZCVBBUTHSA-N
• XLogP: 3.44
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.90
LogP ≤ 5	3.44
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-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23952814) is (5S,6R,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@]3(C)CCC12S3.

What is the InChIKey of (5S,6R,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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 NTQNWKQPDJVVDH-ZCVBBUTHSA-N. The full InChI is InChI=1S/C36H52N4O5S/c1-6-16-38(19-18-37-20-22-45-23-21-37)34(44)31-36-15-14-35(5,46-36)29(30(36)33(43)40(31)28(25-41)26(4)8-3)32(42)39(17-7-2)24-27-12-10-9-11-13-27/h6-7,9-13,26,28-31,41H,1-2,8,14-25H2,3-5H3/t26-,28-,29+,30-,31?,35-,36?/m0/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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 652.90 g/mol, XLogP of 3.44, 15 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-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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 23952814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).