(2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

C26H37F3N4O4 — CID 59149844

About (2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

(2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 59149844) has the molecular formula C26H37F3N4O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is (2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• PubChem CID: 59149844
• Molecular Formula: C26H37F3N4O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.28
• IUPAC Name: (2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• SMILES: COC[C@@H](CCN1CCC2(CC2)[C@H](O)C1)N1C[C@H](C)N(C(=O)Nc2cccc(C(F)(F)F)c2)CCC1=O
• InChI: InChI=1S/C26H37F3N4O4/c1-18-15-33(21(17-37-2)6-11-31-13-10-25(8-9-25)22(34)16-31)23(35)7-12-32(18)24(36)30-20-5-3-4-19(14-20)26(27,28)29/h3-5,14,18,21-22,34H,6-13,15-17H2,1-2H3,(H,30,36)/t18-,21+,22+/m0/s1
• InChIKey: ARMSPOZPPRTQIV-VLCRHTCISA-N
• XLogP: 3.41
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

The IUPAC name of (2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (CID 59149844) is (2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.

What is the SMILES notation for (2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

The canonical SMILES for (2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is COC[C@@H](CCN1CCC2(CC2)[C@H](O)C1)N1C[C@H](C)N(C(=O)Nc2cccc(C(F)(F)F)c2)CCC1=O.

What is the InChIKey of (2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

The InChIKey is ARMSPOZPPRTQIV-VLCRHTCISA-N. The full InChI is InChI=1S/C26H37F3N4O4/c1-18-15-33(21(17-37-2)6-11-31-13-10-25(8-9-25)22(34)16-31)23(35)7-12-32(18)24(36)30-20-5-3-4-19(14-20)26(27,28)29/h3-5,14,18,21-22,34H,6-13,15-17H2,1-2H3,(H,30,36)/t18-,21+,22+/m0/s1.

What are the key properties of (2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

(2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 526.60 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 59149844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).