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

C26H28N4O4 — CID 118253827

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

(2S)-N-[(1S)-1-cyano-2-[4-[3-(cyclopropylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 118253827) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-[3-(cyclopropylmethyl)-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-(cyclopropylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• PubChem CID: 118253827
• Molecular Formula: C26H28N4O4
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.21
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-[4-[3-(cyclopropylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• SMILES: N#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(CC4CC4)c3c2)cc1)NC(=O)[C@@H]1CNCCCO1
• InChI: InChI=1S/C26H28N4O4/c27-14-21(29-25(31)24-15-28-10-1-11-33-24)12-17-4-6-19(7-5-17)20-8-9-23-22(13-20)30(26(32)34-23)16-18-2-3-18/h4-9,13,18,21,24,28H,1-3,10-12,15-16H2,(H,29,31)/t21-,24-/m0/s1
• InChIKey: WJXGZWWSCFPECN-URXFXBBRSA-N
• XLogP: 2.60
• TPSA: 109.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[3-(cyclopropylmethyl)-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-(cyclopropylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 118253827) is (2S)-N-[(1S)-1-cyano-2-[4-[3-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(CC4CC4)c3c2)cc1)NC(=O)[C@@H]1CNCCCO1.

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

The InChIKey is WJXGZWWSCFPECN-URXFXBBRSA-N. The full InChI is InChI=1S/C26H28N4O4/c27-14-21(29-25(31)24-15-28-10-1-11-33-24)12-17-4-6-19(7-5-17)20-8-9-23-22(13-20)30(26(32)34-23)16-18-2-3-18/h4-9,13,18,21,24,28H,1-3,10-12,15-16H2,(H,29,31)/t21-,24-/m0/s1.

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

(2S)-N-[(1S)-1-cyano-2-[4-[3-(cyclopropylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-[4-[3-(cyclopropylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 118253827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).