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

C25H28N4O5 — CID 176948195

About (2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-methoxy-4-methyl-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-methoxy-4-methyl-1,4-oxazepane-2-carboxamide (PubChem CID 176948195) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 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-methoxy-4-methyl-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-methoxy-4-methyl-1,4-oxazepane-2-carboxamide
• PubChem CID: 176948195
• Molecular Formula: C25H28N4O5
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.21
• IUPAC Name: (2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-methoxy-4-methyl-1,4-oxazepane-2-carboxamide
• SMILES: CO[C@@H]1CO[C@H](C(=O)N[C@H](C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2)CN(C)C1
• InChI: InChI=1S/C25H28N4O5/c1-28-13-20(32-3)15-33-23(14-28)24(30)27-19(12-26)10-16-4-6-17(7-5-16)18-8-9-22-21(11-18)29(2)25(31)34-22/h4-9,11,19-20,23H,10,13-15H2,1-3H3,(H,27,30)/t19-,20-,23-/m0/s1
• InChIKey: LSEVTLGYHJHSSX-JTAQYXEDSA-N
• XLogP: 1.69
• TPSA: 109.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
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-methoxy-4-methyl-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-methoxy-4-methyl-1,4-oxazepane-2-carboxamide (CID 176948195) is (2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-methoxy-4-methyl-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-methoxy-4-methyl-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-methoxy-4-methyl-1,4-oxazepane-2-carboxamide is CO[C@@H]1CO[C@H](C(=O)N[C@H](C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2)CN(C)C1.

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-methoxy-4-methyl-1,4-oxazepane-2-carboxamide?

The InChIKey is LSEVTLGYHJHSSX-JTAQYXEDSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-28-13-20(32-3)15-33-23(14-28)24(30)27-19(12-26)10-16-4-6-17(7-5-16)18-8-9-22-21(11-18)29(2)25(31)34-22/h4-9,11,19-20,23H,10,13-15H2,1-3H3,(H,27,30)/t19-,20-,23-/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-methoxy-4-methyl-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-methoxy-4-methyl-1,4-oxazepane-2-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 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-methoxy-4-methyl-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 176948195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).