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

C26H30N4O5 — CID 118253819

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-[3-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCC(C)(O)Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
InChIInChI=1S/C26H30N4O5/c1-26(2,33)16-30-21-13-19(8-9-22(21)35-25(30)32)18-6-4-17(5-7-18)12-20(14-27)29-24(31)23-15-28-10-3-11-34-23/h4-9,13,20,23,28,33H,3,10-12,15-16H2,1-2H3,(H,29,31)/t20-,23-/m0/s1
InChIKeyLRDOUIXCGZNESR-REWPJTCUSA-N
MW478.55 g/mol
LogP1.96
Rot. Bonds7

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

(2S)-N-[(1S)-1-cyano-2-[4-[3-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 118253819) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-[3-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID118253819
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-[3-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCC(C)(O)Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
InChIInChI=1S/C26H30N4O5/c1-26(2,33)16-30-21-13-19(8-9-22(21)35-25(30)32)18-6-4-17(5-7-18)12-20(14-27)29-24(31)23-15-28-10-3-11-34-23/h4-9,13,20,23,28,33H,3,10-12,15-16H2,1-2H3,(H,29,31)/t20-,23-/m0/s1
InChIKeyLRDOUIXCGZNESR-REWPJTCUSA-N
XLogP1.96
TPSA129.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(1S)-1-cyano-2-[4-[3-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[3-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 118253819) is (2S)-N-[(1S)-1-cyano-2-[4-[3-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is CC(C)(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-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is LRDOUIXCGZNESR-REWPJTCUSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-26(2,33)16-30-21-13-19(8-9-22(21)35-25(30)32)18-6-4-17(5-7-18)12-20(14-27)29-24(31)23-15-28-10-3-11-34-23/h4-9,13,20,23,28,33H,3,10-12,15-16H2,1-2H3,(H,29,31)/t20-,23-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-[3-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-[3-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 1.96, 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-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 118253819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).