(2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C30H47N5O5 — CID 167092088

About (2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 167092088) has the molecular formula C30H47N5O5 and a molecular weight of 557.74 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 167092088
• Molecular Formula: C30H47N5O5
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.36
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N1CC(COc2cccc(C(C)=O)c2)N2CCCCCCCN21)C(C)(C)C
• InChI: InChI=1S/C30H47N5O5/c1-21(36)22-12-11-13-25(16-22)40-20-23-18-34(35-15-10-8-6-7-9-14-33(23)35)27(30(2,3)4)29(39)32-19-24(37)17-26(32)28(38)31-5/h11-13,16,23-24,26-27,37H,6-10,14-15,17-20H2,1-5H3,(H,31,38)/t23?,24-,26+,27-/m1/s1
• InChIKey: JIXYPEXTWAPXGA-UFKXEZKMSA-N
• XLogP: 2.47
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 167092088) is (2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N1CC(COc2cccc(C(C)=O)c2)N2CCCCCCCN21)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The InChIKey is JIXYPEXTWAPXGA-UFKXEZKMSA-N. The full InChI is InChI=1S/C30H47N5O5/c1-21(36)22-12-11-13-25(16-22)40-20-23-18-34(35-15-10-8-6-7-9-14-33(23)35)27(30(2,3)4)29(39)32-19-24(37)17-26(32)28(38)31-5/h11-13,16,23-24,26-27,37H,6-10,14-15,17-20H2,1-5H3,(H,31,38)/t23?,24-,26+,27-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 557.74 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 167092088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).