N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C25H32N4O5S — CID 171157083

About N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 171157083) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 171157083
• Molecular Formula: C25H32N4O5S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.21
• IUPAC Name: N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: COc1cc(NC(=O)[C@H](CCSC)NC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1
• InChI: InChI=1S/C25H32N4O5S/c1-33-19-10-18(11-20(12-19)34-2)26-24(31)21(7-8-35-3)27-25(32)28-13-16-9-17(15-28)22-5-4-6-23(30)29(22)14-16/h4-6,10-12,16-17,21H,7-9,13-15H2,1-3H3,(H,26,31)(H,27,32)/t16?,17?,21-/m0/s1
• InChIKey: KDERFFSXHGPMLQ-BPZDKFOGSA-N
• XLogP: 2.75
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 171157083) is N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is COc1cc(NC(=O)[C@H](CCSC)NC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1.

What is the InChIKey of N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is KDERFFSXHGPMLQ-BPZDKFOGSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-33-19-10-18(11-20(12-19)34-2)26-24(31)21(7-8-35-3)27-25(32)28-13-16-9-17(15-28)22-5-4-6-23(30)29(22)14-16/h4-6,10-12,16-17,21H,7-9,13-15H2,1-3H3,(H,26,31)(H,27,32)/t16?,17?,21-/m0/s1.

What are the key properties of N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 171157083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).