(2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C25H28N4O5 — CID 170028452

About (2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 170028452) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• PubChem CID: 170028452
• Molecular Formula: C25H28N4O5
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.21
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• SMILES: C[C@@H](O)Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
• InChI: InChI=1S/C25H28N4O5/c1-16(30)15-29-21-12-19(7-8-22(21)34-25(29)32)18-5-3-17(4-6-18)11-20(13-26)28-24(31)23-14-27-9-2-10-33-23/h3-8,12,16,20,23,27,30H,2,9-11,14-15H2,1H3,(H,28,31)/t16-,20+,23+/m1/s1
• InChIKey: DNJGLNKQKREMSH-CGYQNGNCSA-N
• XLogP: 1.57
• TPSA: 129.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 170028452) is (2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is C[C@@H](O)Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21.

What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The InChIKey is DNJGLNKQKREMSH-CGYQNGNCSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-16(30)15-29-21-12-19(7-8-22(21)34-25(29)32)18-5-3-17(4-6-18)11-20(13-26)28-24(31)23-14-27-9-2-10-33-23/h3-8,12,16,20,23,27,30H,2,9-11,14-15H2,1H3,(H,28,31)/t16-,20+,23+/m1/s1.

What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

(2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 170028452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).