(2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide

C23H24N4O5 — CID 170754348

About (2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide

(2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide (PubChem CID 170754348) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is (2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide
• PubChem CID: 170754348
• Molecular Formula: C23H24N4O5
• Molecular Weight: 436.47 g/mol
• Exact Mass: 436.17
• IUPAC Name: (2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide
• SMILES: Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNC[C@H](O)CO4)cc3)cc21
• InChI: InChI=1S/C23H24N4O5/c1-27-19-9-16(6-7-20(19)32-23(27)30)15-4-2-14(3-5-15)8-17(10-24)26-22(29)21-12-25-11-18(28)13-31-21/h2-7,9,17-18,21,25,28H,8,11-13H2,1H3,(H,26,29)/t17-,18-,21-/m0/s1
• InChIKey: NTTWMVCDWJCBOL-WFXMLNOXSA-N
• XLogP: 0.70
• TPSA: 129.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide?

The IUPAC name of (2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide (CID 170754348) is (2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide.

What is the SMILES notation for (2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide?

The canonical SMILES for (2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNC[C@H](O)CO4)cc3)cc21.

What is the InChIKey of (2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide?

The InChIKey is NTTWMVCDWJCBOL-WFXMLNOXSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-27-19-9-16(6-7-20(19)32-23(27)30)15-4-2-14(3-5-15)8-17(10-24)26-22(29)21-12-25-11-18(28)13-31-21/h2-7,9,17-18,21,25,28H,8,11-13H2,1H3,(H,26,29)/t17-,18-,21-/m0/s1.

What are the key properties of (2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide?

(2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 170754348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).