(5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C27H39N3O4S — CID 23869978

About (5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869978) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23869978
• Molecular Formula: C27H39N3O4S
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.27
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC[C@H](C)[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CC(C)C2(S3)C1C(=O)NC(C)C
• InChI: InChI=1S/C27H39N3O4S/c1-6-16(4)19(14-31)30-23(25(33)29-15(2)3)27-17(5)12-20(35-27)21(22(27)26(30)34)24(32)28-13-18-10-8-7-9-11-18/h7-11,15-17,19-23,31H,6,12-14H2,1-5H3,(H,28,32)(H,29,33)/t16-,17?,19-,20+,21-,22-,23?,27?/m0/s1
• InChIKey: AGWJLMURECFUGD-HLPXKQNASA-N
• XLogP: 2.57
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869978) is (5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@H](C)[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CC(C)C2(S3)C1C(=O)NC(C)C.

What is the InChIKey of (5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is AGWJLMURECFUGD-HLPXKQNASA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-6-16(4)19(14-31)30-23(25(33)29-15(2)3)27-17(5)12-20(35-27)21(22(27)26(30)34)24(32)28-13-18-10-8-7-9-11-18/h7-11,15-17,19-23,31H,6,12-14H2,1-5H3,(H,28,32)(H,29,33)/t16-,17?,19-,20+,21-,22-,23?,27?/m0/s1.

What are the key properties of (5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 501.69 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).