tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

C31H37FN4O5 — CID 162738660

About tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (PubChem CID 162738660) has the molecular formula C31H37FN4O5 and a molecular weight of 564.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
• PubChem CID: 162738660
• Molecular Formula: C31H37FN4O5
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.27
• IUPAC Name: tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
• SMILES: CC(=O)Nc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)CCCO3)c(F)c2)c2c1CCC2
• InChI: InChI=1S/C31H37FN4O5/c1-19(37)34-27-12-11-23(24-7-5-8-25(24)27)20-9-10-21(26(32)16-20)15-22(17-33)35-29(38)28-18-36(13-6-14-40-28)30(39)41-31(2,3)4/h9-12,16,22,28H,5-8,13-15,18H2,1-4H3,(H,34,37)(H,35,38)/t22-,28-/m0/s1
• InChIKey: RQQQASHELWIBRC-DWACAAAGSA-N
• XLogP: 4.52
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (CID 162738660) is tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is CC(=O)Nc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)CCCO3)c(F)c2)c2c1CCC2.

What is the InChIKey of tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The InChIKey is RQQQASHELWIBRC-DWACAAAGSA-N. The full InChI is InChI=1S/C31H37FN4O5/c1-19(37)34-27-12-11-23(24-7-5-8-25(24)27)20-9-10-21(26(32)16-20)15-22(17-33)35-29(38)28-18-36(13-6-14-40-28)30(39)41-31(2,3)4/h9-12,16,22,28H,5-8,13-15,18H2,1-4H3,(H,34,37)(H,35,38)/t22-,28-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 564.66 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 162738660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).