(2,2,2-trifluoroacetyl) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylate

C32H32F3N3O8 — CID 118574214

About (2,2,2-trifluoroacetyl) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylate

(2,2,2-trifluoroacetyl) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylate (PubChem CID 118574214) has the molecular formula C32H32F3N3O8 and a molecular weight of 643.62 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylate
• PubChem CID: 118574214
• Molecular Formula: C32H32F3N3O8
• Molecular Weight: 643.62 g/mol
• Exact Mass: 643.21
• IUPAC Name: (2,2,2-trifluoroacetyl) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylate
• SMILES: CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)OC(=O)C(F)(F)F)ccc23)c2ccccc2OC12CCOCC2
• InChI: InChI=1S/C32H32F3N3O8/c1-18(36-2)27(39)37-26-28(40)38(23-6-4-5-7-25(23)46-31(26)12-14-44-15-13-31)17-22-21-10-8-20(16-19(21)9-11-24(22)43-3)29(41)45-30(42)32(33,34)35/h4-11,16,18,26,36H,12-15,17H2,1-3H3,(H,37,39)/t18-,26+/m0/s1
• InChIKey: GRXBBTPUOXHZEG-HFJWLAOPSA-N
• XLogP: 3.66
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.62
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylate (CID 118574214) is (2,2,2-trifluoroacetyl) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylate is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)OC(=O)C(F)(F)F)ccc23)c2ccccc2OC12CCOCC2.

What is the InChIKey of (2,2,2-trifluoroacetyl) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylate?

The InChIKey is GRXBBTPUOXHZEG-HFJWLAOPSA-N. The full InChI is InChI=1S/C32H32F3N3O8/c1-18(36-2)27(39)37-26-28(40)38(23-6-4-5-7-25(23)46-31(26)12-14-44-15-13-31)17-22-21-10-8-20(16-19(21)9-11-24(22)43-3)29(41)45-30(42)32(33,34)35/h4-11,16,18,26,36H,12-15,17H2,1-3H3,(H,37,39)/t18-,26+/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylate?

(2,2,2-trifluoroacetyl) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylate has a molecular weight of 643.62 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 118574214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).