(5S,6R,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H42N4O4S — CID 23980898

About (5S,6R,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23980898) has the molecular formula C32H42N4O4S and a molecular weight of 578.78 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23980898
• Molecular Formula: C32H42N4O4S
• Molecular Weight: 578.78 g/mol
• Exact Mass: 578.29
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCN(CC)c1ccc(NC(=O)C2N([C@@H](CO)C(C)C)C(=O)[C@@H]3[C@H](C(=O)NCc4ccccc4)[C@@H]4CCC23S4)cc1
• InChI: InChI=1S/C32H42N4O4S/c1-5-35(6-2)23-14-12-22(13-15-23)34-30(39)28-32-17-16-25(41-32)26(29(38)33-18-21-10-8-7-9-11-21)27(32)31(40)36(28)24(19-37)20(3)4/h7-15,20,24-28,37H,5-6,16-19H2,1-4H3,(H,33,38)(H,34,39)/t24-,25-,26+,27-,28?,32?/m0/s1
• InChIKey: UNDMANDRPPLSTN-TYZIWRCXSA-N
• XLogP: 3.90
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.78
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980898) is (5S,6R,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-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-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCN(CC)c1ccc(NC(=O)C2N([C@@H](CO)C(C)C)C(=O)[C@@H]3[C@H](C(=O)NCc4ccccc4)[C@@H]4CCC23S4)cc1.

What is the InChIKey of (5S,6R,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is UNDMANDRPPLSTN-TYZIWRCXSA-N. The full InChI is InChI=1S/C32H42N4O4S/c1-5-35(6-2)23-14-12-22(13-15-23)34-30(39)28-32-17-16-25(41-32)26(29(38)33-18-21-10-8-7-9-11-21)27(32)31(40)36(28)24(19-37)20(3)4/h7-15,20,24-28,37H,5-6,16-19H2,1-4H3,(H,33,38)(H,34,39)/t24-,25-,26+,27-,28?,32?/m0/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 578.78 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23980898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).